GENERAL INFO

Title: TS256
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34994
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.591203433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3384 0.8779 1.5621 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5153 -52.0384 -55.2514 -1.3877 -3.0645 -5.7175

JOB |

Energies

Energy Value Units
SCF Done: -363.591203433 Eh
Zero-point correction 0.118121 Eh
Thermal correction to Energy 0.126263 Eh
Thermal correction to Enthalpy 0.127207 Eh
Thermal correction to Gibbs Free Energy 0.085296 Eh
Sum of electronic and zero-point Energies -363.473082 Eh
Sum of electronic and thermal Energies -363.464940 Eh
Sum of electronic and thermal Enthalpies -363.463997 Eh
Sum of electronic and thermal Free Energies -363.505908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3384 0.8779 1.5621 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5153 -52.0384 -55.2514 -1.3877 -3.0645 -5.7175

JOB |

Energies

Energy Value Units
SCF Done: -361.376621267 Eh

alpha-alpha T2 = 0.7484152021e-01 E2 = -0.1923645847e+00
alpha-beta T2 = 0.3909889024e+00 E2 = -0.1118444450e+01
beta-beta T2 = 0.7484152021e-01 E2 = -0.1923645847e+00
ANorm 0.1241238069e+01
E2 -0.1503173619e+01
EUMP2 -0.36287979488561e+03
Energy Value Units
HF -361.3766213 Eh
MP2 -362.8797949 Eh
MP3 -362.8916221 Eh
MP4D -362.9317806 Eh
MP4DQ -362.8758271 Eh
MP4SDQ -362.8926168 Eh
CCSD -362.8917239 Eh
CCSD(T) -362.9836138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8943 1.1518 1.6673 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7936 -52.5752 -56.0457 -1.3660 -3.6144 -6.1491

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