GENERAL INFO

Title: 000070263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 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: -311.539153085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 -0.0008 0.4485 0.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4716 -50.1964 -47.3946 0.0018 2.1480 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -311.539153153 Eh
Zero-point correction 0.175945 Eh
Thermal correction to Energy 0.183863 Eh
Thermal correction to Enthalpy 0.184807 Eh
Thermal correction to Gibbs Free Energy 0.144043 Eh
Sum of electronic and zero-point Energies -311.363208 Eh
Sum of electronic and thermal Energies -311.355290 Eh
Sum of electronic and thermal Enthalpies -311.354346 Eh
Sum of electronic and thermal Free Energies -311.395110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -0.0008 0.4396 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6111 -50.1963 -47.4401 0.0032 2.1217 0.0018

Report data Creative Commons License
This HTML file Creative Commons License