GENERAL INFO

Title: MIN47
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.710510429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2615 1.7261 0.1083 2.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1095 -51.3669 -55.1062 -4.7560 0.3503 -0.4089

JOB |

Energies

Energy Value Units
SCF Done: -363.710510429 Eh
Zero-point correction 0.128978 Eh
Thermal correction to Energy 0.135284 Eh
Thermal correction to Enthalpy 0.136228 Eh
Thermal correction to Gibbs Free Energy 0.098467 Eh
Sum of electronic and zero-point Energies -363.581532 Eh
Sum of electronic and thermal Energies -363.575226 Eh
Sum of electronic and thermal Enthalpies -363.574283 Eh
Sum of electronic and thermal Free Energies -363.612043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2615 1.7261 0.1083 2.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1095 -51.3669 -55.1062 -4.7561 0.3503 -0.4089

JOB |

Energies

Energy Value Units
SCF Done: -361.526707018 Eh

alpha-alpha T2 = 0.6630056993e-01 E2 = -0.1857452025e+00
alpha-beta T2 = 0.3629621389e+00 E2 = -0.1103869402e+01
beta-beta T2 = 0.6630056993e-01 E2 = -0.1857452025e+00
ANorm 0.1222932246e+01
E2 -0.1475359807e+01
EUMP2 -0.36300206682515e+03
Energy Value Units
HF -361.526707 Eh
MP2 -363.0020668 Eh
MP3 -363.0295365 Eh
MP4D -363.0649355 Eh
MP4DQ -363.0161963 Eh
MP4SDQ -363.0304712 Eh
CCSD -363.0290629 Eh
CCSD(T) -363.1124567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2740 1.8878 0.0043 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8633 -51.9494 -55.8736 -5.0105 0.4689 -0.4073

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