GENERAL INFO

Title: 000274499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.251244024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0478 -1.5810 1.3948 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7487 -87.1080 -86.5005 -0.0601 -3.4475 -2.1546

JOB |

Energies

Energy Value Units
SCF Done: -621.251189136 Eh
Zero-point correction 0.336428 Eh
Thermal correction to Energy 0.354496 Eh
Thermal correction to Enthalpy 0.355440 Eh
Thermal correction to Gibbs Free Energy 0.287544 Eh
Sum of electronic and zero-point Energies -620.914761 Eh
Sum of electronic and thermal Energies -620.896693 Eh
Sum of electronic and thermal Enthalpies -620.895749 Eh
Sum of electronic and thermal Free Energies -620.963645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 1.6799 -1.2553 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6728 -86.8969 -86.8639 0.2832 3.5257 -1.8526

Report data Creative Commons License
This HTML file Creative Commons License