GENERAL INFO

Title: 000250473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.780518987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 -1.9215 -1.7334 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0738 -91.1486 -94.8170 3.1295 0.4676 3.8312

JOB |

Energies

Energy Value Units
SCF Done: -766.780469393 Eh
Zero-point correction 0.259754 Eh
Thermal correction to Energy 0.275779 Eh
Thermal correction to Enthalpy 0.276723 Eh
Thermal correction to Gibbs Free Energy 0.214473 Eh
Sum of electronic and zero-point Energies -766.520715 Eh
Sum of electronic and thermal Energies -766.504690 Eh
Sum of electronic and thermal Enthalpies -766.503746 Eh
Sum of electronic and thermal Free Energies -766.565997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6704 2.0051 -1.5573 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8109 -90.2917 -95.5568 3.8248 0.2114 -3.1714

Report data Creative Commons License
This HTML file Creative Commons License