GENERAL INFO

Title: TS11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35024
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: -363.687492068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 1.1023 0.6688 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4202 -50.4952 -56.1303 -3.8383 -0.9639 -0.9860

JOB |

Energies

Energy Value Units
SCF Done: -363.687492068 Eh
Zero-point correction 0.125866 Eh
Thermal correction to Energy 0.131833 Eh
Thermal correction to Enthalpy 0.132776 Eh
Thermal correction to Gibbs Free Energy 0.095723 Eh
Sum of electronic and zero-point Energies -363.561626 Eh
Sum of electronic and thermal Energies -363.555660 Eh
Sum of electronic and thermal Enthalpies -363.554716 Eh
Sum of electronic and thermal Free Energies -363.591769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 1.1023 0.6688 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4202 -50.4952 -56.1303 -3.8383 -0.9639 -0.9860

JOB |

Energies

Energy Value Units
SCF Done: -361.483972306 Eh

alpha-alpha T2 = 0.7248613651e-01 E2 = -0.1946474177e+00
alpha-beta T2 = 0.3707246139e+00 E2 = -0.1113419254e+01
beta-beta T2 = 0.7248613651e-01 E2 = -0.1946474177e+00
ANorm 0.1231136421e+01
E2 -0.1502714089e+01
EUMP2 -0.36298668639560e+03
Energy Value Units
HF -361.4839723 Eh
MP2 -362.9866864 Eh
MP3 -362.9992742 Eh
MP4D -363.0372244 Eh
MP4DQ -362.9839636 Eh
MP4SDQ -362.9972126 Eh
CCSD -362.9967561 Eh
CCSD(T) -363.0843825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0206 1.1759 0.6383 1.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6831 -50.7511 -56.9361 -3.9767 -0.9855 -0.9878

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