GENERAL INFO

Title: MIN203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35041
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -362.997591235 Eh

Spin

S^2

S**2 before annihilation = 0.7828

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 0.1994 0.7761 0.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5688 -50.4467 -55.5753 1.5441 1.7061 -2.8912

JOB |

Energies

Energy Value Units
SCF Done: -362.997591235 Eh
Zero-point correction 0.112106 Eh
Thermal correction to Energy 0.119661 Eh
Thermal correction to Enthalpy 0.120604 Eh
Thermal correction to Gibbs Free Energy 0.079874 Eh
Sum of electronic and zero-point Energies -362.885485 Eh
Sum of electronic and thermal Energies -362.877931 Eh
Sum of electronic and thermal Enthalpies -362.876987 Eh
Sum of electronic and thermal Free Energies -362.917718 Eh

Spin

S^2

S**2 before annihilation = 0.7828

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 0.1994 0.7761 0.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5688 -50.4467 -55.5753 1.5441 1.7061 -2.8912

JOB |

Energies

Energy Value Units
SCF Done: -360.849222068 Eh

alpha-alpha T2 = 0.6525335251e-01 E2 = -0.1845444724e+00
alpha-beta T2 = 0.3296002959e+00 E2 = -0.1028496226e+01
beta-beta T2 = 0.5953373925e-01 E2 = -0.1691901861e+00
ANorm 0.1205979845e+01
E2 -0.1382230884e+01
EUMP2 -0.36223145295264e+03
Energy Value Units
HF -360.8492221 Eh
MP2 -362.231453 Eh
MP3 -362.2736959 Eh
MP4D -362.3051926 Eh
MP4DQ -362.2631389 Eh
PUHF -360.9011988 Eh
PMP2-0 -362.2797068 Eh
PMP3-0 -362.3151688 Eh
MP4SDQ -362.284945 Eh
CCSD -362.3020669 Eh
CCSD(T) -362.3853907 Eh

Spin

S^2

S**2 before annihilation = 1.5283

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 0.4112 0.9643 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9885 -51.2020 -55.7794 1.8677 1.9116 -3.1363

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