GENERAL INFO

Title: MIN321
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35030
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: -362.978067644 Eh

Spin

S^2

S**2 before annihilation = 0.7692

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 0.3847 0.0000 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3483 -40.8120 -54.6809 8.6747 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.978067644 Eh
Zero-point correction 0.112730 Eh
Thermal correction to Energy 0.120578 Eh
Thermal correction to Enthalpy 0.121522 Eh
Thermal correction to Gibbs Free Energy 0.079179 Eh
Sum of electronic and zero-point Energies -362.865337 Eh
Sum of electronic and thermal Energies -362.857490 Eh
Sum of electronic and thermal Enthalpies -362.856546 Eh
Sum of electronic and thermal Free Energies -362.898889 Eh

Spin

S^2

S**2 before annihilation = 0.7692

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 0.3847 -0.0000 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3483 -40.8120 -54.6809 8.6747 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.840161987 Eh

alpha-alpha T2 = 0.6551166634e-01 E2 = -0.1828404259e+00
alpha-beta T2 = 0.3428647133e+00 E2 = -0.1039100100e+01
beta-beta T2 = 0.6003160727e-01 E2 = -0.1697116212e+00
ANorm 0.1211778852e+01
E2 -0.1391652147e+01
EUMP2 -0.36223181413476e+03
Energy Value Units
HF -360.840162 Eh
MP2 -362.2318141 Eh
MP3 -362.2716165 Eh
MP4D -362.3044925 Eh
MP4DQ -362.2597084 Eh
PUHF -360.8629577 Eh
PMP2-0 -362.2528525 Eh
PMP3-0 -362.2890605 Eh
MP4SDQ -362.2780749 Eh
CCSD -362.288697 Eh
CCSD(T) -362.3710588 Eh

Spin

S^2

S**2 before annihilation = 1.2114

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4400 -0.4505 0.0000 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1808 -40.7674 -55.0573 8.2073 0.0000 -0.0000

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