GENERAL INFO

Title: 000221214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.894930640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9945 2.2280 4.5803 5.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2293 -87.5947 -88.5474 -4.8923 -12.5839 -6.3262

JOB |

Energies

Energy Value Units
SCF Done: -618.894920370 Eh
Zero-point correction 0.294904 Eh
Thermal correction to Energy 0.311239 Eh
Thermal correction to Enthalpy 0.312183 Eh
Thermal correction to Gibbs Free Energy 0.249013 Eh
Sum of electronic and zero-point Energies -618.600017 Eh
Sum of electronic and thermal Energies -618.583682 Eh
Sum of electronic and thermal Enthalpies -618.582737 Eh
Sum of electronic and thermal Free Energies -618.645907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7789 2.4466 -4.6045 5.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6078 -88.1859 -89.2852 5.3975 -13.0017 6.7403

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