GENERAL INFO

Title: 000230527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.934274181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 -1.0567 1.5919 1.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4107 -91.2918 -86.3198 3.0738 -0.4831 -2.3304

JOB |

Energies

Energy Value Units
SCF Done: -656.934259438 Eh
Zero-point correction 0.300581 Eh
Thermal correction to Energy 0.317567 Eh
Thermal correction to Enthalpy 0.318511 Eh
Thermal correction to Gibbs Free Energy 0.252832 Eh
Sum of electronic and zero-point Energies -656.633679 Eh
Sum of electronic and thermal Energies -656.616692 Eh
Sum of electronic and thermal Enthalpies -656.615748 Eh
Sum of electronic and thermal Free Energies -656.681428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 1.2901 1.4187 1.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8724 -91.2823 -86.9183 2.0886 0.3849 2.9570

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