GENERAL INFO

Title: 000240222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.137823826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -2.5052 1.1277 2.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6641 -102.3233 -100.1929 -1.5081 -8.7557 -2.2981

JOB |

Energies

Energy Value Units
SCF Done: -770.137814449 Eh
Zero-point correction 0.310956 Eh
Thermal correction to Energy 0.328245 Eh
Thermal correction to Enthalpy 0.329189 Eh
Thermal correction to Gibbs Free Energy 0.267135 Eh
Sum of electronic and zero-point Energies -769.826858 Eh
Sum of electronic and thermal Energies -769.809569 Eh
Sum of electronic and thermal Enthalpies -769.808625 Eh
Sum of electronic and thermal Free Energies -769.870680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -2.4268 -1.2160 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3308 -102.5359 -100.2792 1.8918 -8.7234 1.9117

Report data Creative Commons License
This HTML file Creative Commons License