GENERAL INFO

Title: 000231450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.927951762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1782 -3.7010 -0.0154 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8587 -76.7554 -96.1720 -0.6113 4.7435 1.2532

JOB |

Energies

Energy Value Units
SCF Done: -767.927945843 Eh
Zero-point correction 0.279171 Eh
Thermal correction to Energy 0.297757 Eh
Thermal correction to Enthalpy 0.298701 Eh
Thermal correction to Gibbs Free Energy 0.232711 Eh
Sum of electronic and zero-point Energies -767.648775 Eh
Sum of electronic and thermal Energies -767.630189 Eh
Sum of electronic and thermal Enthalpies -767.629244 Eh
Sum of electronic and thermal Free Energies -767.695235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 3.8478 0.0778 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1895 -76.7131 -95.9544 3.1420 -4.5027 2.5665

Report data Creative Commons License
This HTML file Creative Commons License