GENERAL INFO

Title: 000142905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76019
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: -311.569913433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7875 -0.3794 0.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9091 -47.0215 -51.2490 -0.0009 0.0001 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -311.569915773 Eh
Zero-point correction 0.175961 Eh
Thermal correction to Energy 0.183705 Eh
Thermal correction to Enthalpy 0.184649 Eh
Thermal correction to Gibbs Free Energy 0.144129 Eh
Sum of electronic and zero-point Energies -311.393955 Eh
Sum of electronic and thermal Energies -311.386211 Eh
Sum of electronic and thermal Enthalpies -311.385267 Eh
Sum of electronic and thermal Free Energies -311.425786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7914 0.3712 0.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9091 -47.0637 -51.2464 0.0002 -0.0001 0.1737

Report data Creative Commons License
This HTML file Creative Commons License