GENERAL INFO

Title: 000245371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.192565428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 2.7408 0.0072 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4662 -97.0600 -98.4182 -1.1766 -5.4907 0.3846

JOB |

Energies

Energy Value Units
SCF Done: -769.192560111 Eh
Zero-point correction 0.307569 Eh
Thermal correction to Energy 0.323657 Eh
Thermal correction to Enthalpy 0.324601 Eh
Thermal correction to Gibbs Free Energy 0.262686 Eh
Sum of electronic and zero-point Energies -768.884992 Eh
Sum of electronic and thermal Energies -768.868903 Eh
Sum of electronic and thermal Enthalpies -768.867959 Eh
Sum of electronic and thermal Free Energies -768.929874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9760 -2.3852 1.3761 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5788 -97.7590 -98.0071 1.6241 5.4976 -0.4727

Report data Creative Commons License
This HTML file Creative Commons License