GENERAL INFO

Title: 000187322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111727
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: -467.427992389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 0.6957 0.1930 0.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4409 -70.3231 -77.5470 0.6389 1.2531 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -467.427992974 Eh
Zero-point correction 0.263925 Eh
Thermal correction to Energy 0.276762 Eh
Thermal correction to Enthalpy 0.277706 Eh
Thermal correction to Gibbs Free Energy 0.225243 Eh
Sum of electronic and zero-point Energies -467.164068 Eh
Sum of electronic and thermal Energies -467.151231 Eh
Sum of electronic and thermal Enthalpies -467.150287 Eh
Sum of electronic and thermal Free Energies -467.202750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1435 0.6973 0.1863 0.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4074 -70.4035 -77.5660 0.6897 1.2154 -0.0722

Report data Creative Commons License
This HTML file Creative Commons License