GENERAL INFO

Title: 000145478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.402662884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 0.1592 0.3071 0.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8101 -74.8034 -73.3874 0.1283 1.3370 1.0109

JOB |

Energies

Energy Value Units
SCF Done: -467.402843970 Eh
Zero-point correction 0.268919 Eh
Thermal correction to Energy 0.279203 Eh
Thermal correction to Enthalpy 0.280147 Eh
Thermal correction to Gibbs Free Energy 0.234228 Eh
Sum of electronic and zero-point Energies -467.133925 Eh
Sum of electronic and thermal Energies -467.123641 Eh
Sum of electronic and thermal Enthalpies -467.122697 Eh
Sum of electronic and thermal Free Energies -467.168616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 -0.1494 0.2887 0.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8634 -74.4440 -73.7180 0.2936 -1.2245 -1.2725

Report data Creative Commons License
This HTML file Creative Commons License