GENERAL INFO

Title: MIN396
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35037
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: -362.975435532 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 -0.3316 0.7120 0.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9965 -48.0149 -54.0846 0.8369 1.6711 0.0781

JOB |

Energies

Energy Value Units
SCF Done: -362.975435532 Eh
Zero-point correction 0.110191 Eh
Thermal correction to Energy 0.118710 Eh
Thermal correction to Enthalpy 0.119653 Eh
Thermal correction to Gibbs Free Energy 0.075824 Eh
Sum of electronic and zero-point Energies -362.865245 Eh
Sum of electronic and thermal Energies -362.856726 Eh
Sum of electronic and thermal Enthalpies -362.855782 Eh
Sum of electronic and thermal Free Energies -362.899611 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 -0.3316 0.7120 0.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9965 -48.0149 -54.0846 0.8369 1.6711 0.0781

JOB |

Energies

Energy Value Units
SCF Done: -360.827997885 Eh

alpha-alpha T2 = 0.6357039586e-01 E2 = -0.1807741042e+00
alpha-beta T2 = 0.3466492556e+00 E2 = -0.1054238405e+01
beta-beta T2 = 0.6465846906e-01 E2 = -0.1761999368e+00
ANorm 0.1214445602e+01
E2 -0.1411212446e+01
EUMP2 -0.36223921033094e+03
Energy Value Units
HF -360.8279979 Eh
MP2 -362.2392103 Eh
MP3 -362.2692817 Eh
MP4D -362.3038441 Eh
MP4DQ -362.2609826 Eh
PUHF -360.8537252 Eh
PMP2-0 -362.262509 Eh
PMP3-0 -362.2880939 Eh
MP4SDQ -362.2797056 Eh
CCSD -362.2876414 Eh
CCSD(T) -362.3693047 Eh

Spin

S^2

S**2 before annihilation = 1.1926

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 -0.4046 0.4151 0.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3684 -48.6583 -54.3062 0.7234 0.9948 0.2629

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