GENERAL INFO

Title: MIN678
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35028
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: -362.941157628 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 0.4150 -0.0000 1.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7899 -44.9781 -54.8175 2.2735 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.941157628 Eh
Zero-point correction 0.108104 Eh
Thermal correction to Energy 0.117511 Eh
Thermal correction to Enthalpy 0.118454 Eh
Thermal correction to Gibbs Free Energy 0.072852 Eh
Sum of electronic and zero-point Energies -362.833053 Eh
Sum of electronic and thermal Energies -362.823647 Eh
Sum of electronic and thermal Enthalpies -362.822703 Eh
Sum of electronic and thermal Free Energies -362.868306 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 0.4150 0.0000 1.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7899 -44.9781 -54.8175 2.2735 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.793982117 Eh

alpha-alpha T2 = 0.6614475211e-01 E2 = -0.1812249852e+00
alpha-beta T2 = 0.3639141460e+00 E2 = -0.1064081310e+01
beta-beta T2 = 0.6392112504e-01 E2 = -0.1727864188e+00
ANorm 0.1222284755e+01
E2 -0.1418092714e+01
EUMP2 -0.36221207483117e+03
Energy Value Units
HF -360.7939821 Eh
MP2 -362.2120748 Eh
MP3 -362.2421984 Eh
MP4D -362.2785245 Eh
MP4DQ -362.2323555 Eh
PUHF -360.8011879 Eh
PMP2-0 -362.2183105 Eh
PMP3-0 -362.2467653 Eh
MP4SDQ -362.249404 Eh
CCSD -362.2518176 Eh
CCSD(T) -362.3339593 Eh

Spin

S^2

S**2 before annihilation = 0.8455

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 0.0736 -0.0000 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3088 -45.1110 -55.3331 3.4094 -0.0000 -0.0000

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