GENERAL INFO

Title: 000142598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.799572813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 0.0338 0.0014 0.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1990 -77.6811 -76.5559 -0.1371 0.2974 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -469.799558232 Eh
Zero-point correction 0.314748 Eh
Thermal correction to Energy 0.326025 Eh
Thermal correction to Enthalpy 0.326969 Eh
Thermal correction to Gibbs Free Energy 0.277980 Eh
Sum of electronic and zero-point Energies -469.484810 Eh
Sum of electronic and thermal Energies -469.473533 Eh
Sum of electronic and thermal Enthalpies -469.472589 Eh
Sum of electronic and thermal Free Energies -469.521578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 0.0340 0.0015 0.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2041 -77.6784 -76.5550 -0.1416 0.2915 -0.0823

Report data Creative Commons License
This HTML file Creative Commons License