GENERAL INFO

Title: TS398
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34982
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: -363.586508718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7328 -0.8388 -0.0007 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8838 -54.1650 -52.8290 -5.4684 -0.0076 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -363.586508718 Eh
Zero-point correction 0.120633 Eh
Thermal correction to Energy 0.128367 Eh
Thermal correction to Enthalpy 0.129311 Eh
Thermal correction to Gibbs Free Energy 0.086520 Eh
Sum of electronic and zero-point Energies -363.465875 Eh
Sum of electronic and thermal Energies -363.458142 Eh
Sum of electronic and thermal Enthalpies -363.457198 Eh
Sum of electronic and thermal Free Energies -363.499988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7328 -0.8388 -0.0007 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8838 -54.1650 -52.8290 -5.4684 -0.0076 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -361.369960451 Eh

alpha-alpha T2 = 0.7474489764e-01 E2 = -0.1951491634e+00
alpha-beta T2 = 0.3999732439e+00 E2 = -0.1131560892e+01
beta-beta T2 = 0.7474489764e-01 E2 = -0.1951491634e+00
ANorm 0.1244774292e+01
E2 -0.1521859219e+01
EUMP2 -0.36289181967029e+03
Energy Value Units
HF -361.3699605 Eh
MP2 -362.8918197 Eh
MP3 -362.8968055 Eh
MP4D -362.9392956 Eh
MP4DQ -362.8812429 Eh
MP4SDQ -362.8990337 Eh
CCSD -362.8970878 Eh
CCSD(T) -362.9917406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8177 -0.6468 -0.0004 1.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1465 -54.4646 -53.3492 -5.3610 -0.0074 -0.0020

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