GENERAL INFO

Title: TS454
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34969
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: -363.540065831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8787 2.1869 0.0001 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6560 -53.7515 -57.0877 5.7678 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.540065831 Eh
Zero-point correction 0.118937 Eh
Thermal correction to Energy 0.127097 Eh
Thermal correction to Enthalpy 0.128041 Eh
Thermal correction to Gibbs Free Energy 0.086495 Eh
Sum of electronic and zero-point Energies -363.421129 Eh
Sum of electronic and thermal Energies -363.412969 Eh
Sum of electronic and thermal Enthalpies -363.412025 Eh
Sum of electronic and thermal Free Energies -363.453571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8787 2.1869 0.0001 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6560 -53.7515 -57.0877 5.7678 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.360197424 Eh

alpha-alpha T2 = 0.6884576577e-01 E2 = -0.1844589332e+00
alpha-beta T2 = 0.3667900214e+00 E2 = -0.1093305873e+01
beta-beta T2 = 0.6884576577e-01 E2 = -0.1844589332e+00
ANorm 0.1226573093e+01
E2 -0.1462223739e+01
EUMP2 -0.36282242116311e+03
Energy Value Units
HF -361.3601974 Eh
MP2 -362.8224212 Eh
MP3 -362.8487482 Eh
MP4D -362.8866089 Eh
MP4DQ -362.8374671 Eh
MP4SDQ -362.8527105 Eh
CCSD -362.851642 Eh
CCSD(T) -362.9367997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6082 2.1278 0.0001 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7958 -54.5762 -57.6448 6.5575 -0.0001 -0.0000

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