GENERAL INFO

Title: TS222
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
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: -363.603585971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 0.2013 0.0000 0.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8106 -45.9311 -56.3833 3.5329 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.603585971 Eh
Zero-point correction 0.123783 Eh
Thermal correction to Energy 0.130969 Eh
Thermal correction to Enthalpy 0.131913 Eh
Thermal correction to Gibbs Free Energy 0.092353 Eh
Sum of electronic and zero-point Energies -363.479803 Eh
Sum of electronic and thermal Energies -363.472617 Eh
Sum of electronic and thermal Enthalpies -363.471673 Eh
Sum of electronic and thermal Free Energies -363.511233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 0.2013 0.0000 0.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8106 -45.9311 -56.3833 3.5329 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.383875269 Eh

alpha-alpha T2 = 0.7693161191e-01 E2 = -0.1975021763e+00
alpha-beta T2 = 0.4035862813e+00 E2 = -0.1134682545e+01
beta-beta T2 = 0.7693161191e-01 E2 = -0.1975021763e+00
ANorm 0.1247978167e+01
E2 -0.1529686898e+01
EUMP2 -0.36291356216674e+03
Energy Value Units
HF -361.3838753 Eh
MP2 -362.9135622 Eh
MP3 -362.9138628 Eh
MP4D -362.9579391 Eh
MP4DQ -362.8978218 Eh
MP4SDQ -362.9149798 Eh
CCSD -362.9150792 Eh
CCSD(T) -363.0105829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 0.4035 0.0000 0.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9329 -46.2657 -57.0648 3.5731 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License