GENERAL INFO

Title: 000079127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51617
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: -311.587660948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 0.1919 0.1243 0.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3959 -48.2900 -49.4197 0.5546 -1.4423 -0.0602

JOB |

Energies

Energy Value Units
SCF Done: -311.587672999 Eh
Zero-point correction 0.178099 Eh
Thermal correction to Energy 0.184907 Eh
Thermal correction to Enthalpy 0.185851 Eh
Thermal correction to Gibbs Free Energy 0.147016 Eh
Sum of electronic and zero-point Energies -311.409574 Eh
Sum of electronic and thermal Energies -311.402766 Eh
Sum of electronic and thermal Enthalpies -311.401822 Eh
Sum of electronic and thermal Free Energies -311.440657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2340 -0.1863 0.1242 0.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4086 -48.2764 -49.4503 0.5675 1.4285 0.0672

Report data Creative Commons License
This HTML file Creative Commons License