GENERAL INFO

Title: MIN2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35049
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: -363.087067789 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6612 -3.4777 0.0000 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5189 -58.0798 -56.4139 -6.0103 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.087067789 Eh
Zero-point correction 0.113710 Eh
Thermal correction to Energy 0.121119 Eh
Thermal correction to Enthalpy 0.122063 Eh
Thermal correction to Gibbs Free Energy 0.081430 Eh
Sum of electronic and zero-point Energies -362.973357 Eh
Sum of electronic and thermal Energies -362.965949 Eh
Sum of electronic and thermal Enthalpies -362.965005 Eh
Sum of electronic and thermal Free Energies -363.005637 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6612 -3.4777 0.0000 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5189 -58.0798 -56.4139 -6.0103 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.965727049 Eh

alpha-alpha T2 = 0.6394560740e-01 E2 = -0.1820706113e+00
alpha-beta T2 = 0.3223173178e+00 E2 = -0.1020734601e+01
beta-beta T2 = 0.5728440695e-01 E2 = -0.1645308975e+00
ANorm 0.1201477146e+01
E2 -0.1367336110e+01
EUMP2 -0.36233306315889e+03
Energy Value Units
HF -360.965727 Eh
MP2 -362.3330632 Eh
MP3 -362.3756824 Eh
MP4D -362.407404 Eh
MP4DQ -362.3678095 Eh
PUHF -361.0105823 Eh
PMP2-0 -362.3737153 Eh
PMP3-0 -362.4090034 Eh
MP4SDQ -362.3869814 Eh
CCSD -362.3982983 Eh
CCSD(T) -362.4770849 Eh

Spin

S^2

S**2 before annihilation = 1.3743

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6608 -3.2039 0.0000 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1263 -58.1218 -56.3194 -5.7111 0.0000 -0.0000

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