GENERAL INFO

Title: 000015141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12672
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: -467.426143447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1303 0.2349 -0.2282 0.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4525 -72.4525 -76.0843 -1.0012 -0.8539 -3.5927

JOB |

Energies

Energy Value Units
SCF Done: -467.426167656 Eh
Zero-point correction 0.263794 Eh
Thermal correction to Energy 0.276641 Eh
Thermal correction to Enthalpy 0.277586 Eh
Thermal correction to Gibbs Free Energy 0.224730 Eh
Sum of electronic and zero-point Energies -467.162374 Eh
Sum of electronic and thermal Energies -467.149526 Eh
Sum of electronic and thermal Enthalpies -467.148582 Eh
Sum of electronic and thermal Free Energies -467.201437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 0.3195 0.0462 0.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4668 -70.3051 -78.2357 0.2570 -1.3396 -0.5499

Report data Creative Commons License
This HTML file Creative Commons License