GENERAL INFO

Title: MIN61
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35032
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H6N
Calculation type: Geometry optimization Minimum
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.037811744 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6084 -2.5468 0.0000 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5945 -53.2972 -54.7792 -4.8963 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.037811744 Eh
Zero-point correction 0.116047 Eh
Thermal correction to Energy 0.122476 Eh
Thermal correction to Enthalpy 0.123419 Eh
Thermal correction to Gibbs Free Energy 0.084719 Eh
Sum of electronic and zero-point Energies -362.921765 Eh
Sum of electronic and thermal Energies -362.915336 Eh
Sum of electronic and thermal Enthalpies -362.914392 Eh
Sum of electronic and thermal Free Energies -362.953092 Eh

Spin

S^2

S**2 before annihilation = 0.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6084 -2.5468 0.0000 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5945 -53.2972 -54.7792 -4.8963 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.907170275 Eh

alpha-alpha T2 = 0.6108576354e-01 E2 = -0.1798512278e+00
alpha-beta T2 = 0.3220202625e+00 E2 = -0.1023387819e+01
beta-beta T2 = 0.6228050897e-01 E2 = -0.1753075700e+00
ANorm 0.1202242295e+01
E2 -0.1378546617e+01
EUMP2 -0.36228571689206e+03
Energy Value Units
HF -360.9071703 Eh
MP2 -362.2857169 Eh
MP3 -362.3270332 Eh
MP4D -362.3575935 Eh
MP4DQ -362.3159809 Eh
PUHF -360.9493567 Eh
PMP2-0 -362.3255278 Eh
PMP3-0 -362.3623785 Eh
MP4SDQ -362.3345971 Eh
CCSD -362.3498835 Eh
CCSD(T) -362.4313039 Eh

Spin

S^2

S**2 before annihilation = 1.5926

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1839 -2.3400 0.0000 2.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3401 -54.4382 -54.8825 -4.2784 -0.0000 -0.0000

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