GENERAL INFO

Title: TS81
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35005
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: -363.628686023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 1.8439 -0.1150 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6807 -51.3215 -55.9072 -5.6392 0.2546 -0.2888

JOB |

Energies

Energy Value Units
SCF Done: -363.628686023 Eh
Zero-point correction 0.122774 Eh
Thermal correction to Energy 0.129753 Eh
Thermal correction to Enthalpy 0.130697 Eh
Thermal correction to Gibbs Free Energy 0.091569 Eh
Sum of electronic and zero-point Energies -363.505912 Eh
Sum of electronic and thermal Energies -363.498933 Eh
Sum of electronic and thermal Enthalpies -363.497989 Eh
Sum of electronic and thermal Free Energies -363.537117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 1.8439 -0.1150 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6807 -51.3215 -55.9072 -5.6392 0.2546 -0.2888

JOB |

Energies

Energy Value Units
SCF Done: -361.419110251 Eh

alpha-alpha T2 = 0.7371937158e-01 E2 = -0.1939788055e+00
alpha-beta T2 = 0.3874573237e+00 E2 = -0.1121943031e+01
beta-beta T2 = 0.7371937158e-01 E2 = -0.1939788055e+00
ANorm 0.1238909225e+01
E2 -0.1509900642e+01
EUMP2 -0.36292901089275e+03
Energy Value Units
HF -361.4191103 Eh
MP2 -362.9290109 Eh
MP3 -362.9418897 Eh
MP4D -362.9819278 Eh
MP4DQ -362.925928 Eh
MP4SDQ -362.9417723 Eh
CCSD -362.9406504 Eh
CCSD(T) -363.0320451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 2.0177 -0.1365 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9045 -51.8338 -56.5785 -6.0022 0.3165 -0.3001

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