GENERAL INFO

Title: 000216217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126813
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: -766.813339609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7458 3.6152 1.7889 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0029 -74.6644 -105.2198 -9.9600 -2.2050 2.8617

JOB |

Energies

Energy Value Units
SCF Done: -766.813333917 Eh
Zero-point correction 0.259392 Eh
Thermal correction to Energy 0.275915 Eh
Thermal correction to Enthalpy 0.276859 Eh
Thermal correction to Gibbs Free Energy 0.214747 Eh
Sum of electronic and zero-point Energies -766.553942 Eh
Sum of electronic and thermal Energies -766.537419 Eh
Sum of electronic and thermal Enthalpies -766.536475 Eh
Sum of electronic and thermal Free Energies -766.598587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0406 -2.7313 -3.0593 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6828 -83.8050 -100.3562 12.0253 7.6498 10.7840

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