GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35007
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: -363.704212215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 2.7455 0.5027 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9294 -51.8781 -56.2889 6.3470 0.9337 0.2375

JOB |

Energies

Energy Value Units
SCF Done: -363.704212215 Eh
Zero-point correction 0.126281 Eh
Thermal correction to Energy 0.132187 Eh
Thermal correction to Enthalpy 0.133131 Eh
Thermal correction to Gibbs Free Energy 0.096166 Eh
Sum of electronic and zero-point Energies -363.577931 Eh
Sum of electronic and thermal Energies -363.572025 Eh
Sum of electronic and thermal Enthalpies -363.571081 Eh
Sum of electronic and thermal Free Energies -363.608046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 2.7455 0.5027 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9294 -51.8781 -56.2889 6.3470 0.9337 0.2375

JOB |

Energies

Energy Value Units
SCF Done: -361.506175600 Eh

alpha-alpha T2 = 0.7138214583e-01 E2 = -0.1932683807e+00
alpha-beta T2 = 0.3664630164e+00 E2 = -0.1108473496e+01
beta-beta T2 = 0.7138214583e-01 E2 = -0.1932683807e+00
ANorm 0.1228506129e+01
E2 -0.1495010258e+01
EUMP2 -0.36300118585758e+03
Energy Value Units
HF -361.5061756 Eh
MP2 -363.0011859 Eh
MP3 -363.0158571 Eh
MP4D -363.0525595 Eh
MP4DQ -363.0005254 Eh
MP4SDQ -363.0145908 Eh
CCSD -363.0139054 Eh
CCSD(T) -363.1005952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5176 3.0578 0.4288 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2027 -52.0784 -57.0856 7.0944 0.6965 0.1606

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