GENERAL INFO

Title: TS7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35018
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: -363.680379295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.3134 0.7360 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8213 -42.8199 -56.9666 -0.4227 -2.2087 0.1219

JOB |

Energies

Energy Value Units
SCF Done: -363.680379295 Eh
Zero-point correction 0.126249 Eh
Thermal correction to Energy 0.132265 Eh
Thermal correction to Enthalpy 0.133208 Eh
Thermal correction to Gibbs Free Energy 0.096083 Eh
Sum of electronic and zero-point Energies -363.554130 Eh
Sum of electronic and thermal Energies -363.548115 Eh
Sum of electronic and thermal Enthalpies -363.547171 Eh
Sum of electronic and thermal Free Energies -363.584297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.3134 0.7360 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8213 -42.8199 -56.9666 -0.4227 -2.2087 0.1219

JOB |

Energies

Energy Value Units
SCF Done: -361.485814384 Eh

alpha-alpha T2 = 0.7034474843e-01 E2 = -0.1918514406e+00
alpha-beta T2 = 0.3601943358e+00 E2 = -0.1101367704e+01
beta-beta T2 = 0.7034474843e-01 E2 = -0.1918514406e+00
ANorm 0.1225105641e+01
E2 -0.1485070585e+01
EUMP2 -0.36297088496928e+03
Energy Value Units
HF -361.4858144 Eh
MP2 -362.970885 Eh
MP3 -362.9904179 Eh
MP4D -363.0255099 Eh
MP4DQ -362.9753279 Eh
MP4SDQ -362.9889589 Eh
CCSD -362.9885391 Eh
CCSD(T) -363.073434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3776 -0.1103 0.7159 2.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8254 -42.8463 -57.5421 -0.8163 -2.2217 0.0441

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