GENERAL INFO

Title: MIN4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35006
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.763563814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9920 -2.1700 0.0000 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8584 -53.9432 -55.5613 -2.4389 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.763563814 Eh
Zero-point correction 0.129793 Eh
Thermal correction to Energy 0.135970 Eh
Thermal correction to Enthalpy 0.136914 Eh
Thermal correction to Gibbs Free Energy 0.099472 Eh
Sum of electronic and zero-point Energies -363.633770 Eh
Sum of electronic and thermal Energies -363.627594 Eh
Sum of electronic and thermal Enthalpies -363.626650 Eh
Sum of electronic and thermal Free Energies -363.664092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9920 -2.1700 0.0000 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8584 -53.9432 -55.5613 -2.4389 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.581845322 Eh

alpha-alpha T2 = 0.6840467222e-01 E2 = -0.1882217155e+00
alpha-beta T2 = 0.3584503505e+00 E2 = -0.1098785685e+01
beta-beta T2 = 0.6840467222e-01 E2 = -0.1882217155e+00
ANorm 0.1222808119e+01
E2 -0.1475229116e+01
EUMP2 -0.36305707443826e+03
Energy Value Units
HF -361.5818453 Eh
MP2 -363.0570744 Eh
MP3 -363.0800145 Eh
MP4D -363.1154867 Eh
MP4DQ -363.0660811 Eh
MP4SDQ -363.0786998 Eh
CCSD -363.0782869 Eh
CCSD(T) -363.16118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 -2.1624 -0.0000 2.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8024 -54.4235 -56.2376 -2.4299 0.0000 0.0000

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