GENERAL INFO

Title: TS31
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34987
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: -363.648245784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2869 1.1613 -0.1027 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7875 -48.5103 -56.7359 4.0917 0.9944 -1.9107

JOB |

Energies

Energy Value Units
SCF Done: -363.648245784 Eh
Zero-point correction 0.122104 Eh
Thermal correction to Energy 0.128733 Eh
Thermal correction to Enthalpy 0.129677 Eh
Thermal correction to Gibbs Free Energy 0.091251 Eh
Sum of electronic and zero-point Energies -363.526142 Eh
Sum of electronic and thermal Energies -363.519513 Eh
Sum of electronic and thermal Enthalpies -363.518569 Eh
Sum of electronic and thermal Free Energies -363.556995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2869 1.1613 -0.1027 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7875 -48.5103 -56.7359 4.0917 0.9944 -1.9107

JOB |

Energies

Energy Value Units
SCF Done: -361.436720722 Eh

alpha-alpha T2 = 0.7454413764e-01 E2 = -0.1951905182e+00
alpha-beta T2 = 0.3822897177e+00 E2 = -0.1118686128e+01
beta-beta T2 = 0.7454413764e-01 E2 = -0.1951905182e+00
ANorm 0.1237488583e+01
E2 -0.1509067165e+01
EUMP2 -0.36294578788655e+03
Energy Value Units
HF -361.4367207 Eh
MP2 -362.9457879 Eh
MP3 -362.9554908 Eh
MP4D -362.9946466 Eh
MP4DQ -362.9399245 Eh
MP4SDQ -362.9553602 Eh
CCSD -362.954588 Eh
CCSD(T) -363.045497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4981 1.2438 -0.1082 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5098 -48.9765 -57.4819 4.3083 1.0649 -2.1070

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