GENERAL INFO

Title: /def2SVP/MN12SX TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321850
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RMN12SX
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.426668914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.5378 0.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7342 -36.4698 -43.2261 3.3027 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.426668914 Eh
Zero-point correction 0.150446 Eh
Thermal correction to Energy 0.156678 Eh
Thermal correction to Enthalpy 0.157622 Eh
Thermal correction to Gibbs Free Energy 0.120955 Eh
Sum of electronic and zero-point Energies -347.276223 Eh
Sum of electronic and thermal Energies -347.269991 Eh
Sum of electronic and thermal Enthalpies -347.269046 Eh
Sum of electronic and thermal Free Energies -347.305714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.5378 0.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7342 -36.4698 -43.2261 3.3028 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License