GENERAL INFO

Title: 000129639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 4
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: -766.780511402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5166 -5.2501 2.3194 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8432 -102.4331 -92.6321 5.9444 -9.4928 0.2891

JOB |

Energies

Energy Value Units
SCF Done: -766.780492897 Eh
Zero-point correction 0.260996 Eh
Thermal correction to Energy 0.276601 Eh
Thermal correction to Enthalpy 0.277545 Eh
Thermal correction to Gibbs Free Energy 0.218418 Eh
Sum of electronic and zero-point Energies -766.519497 Eh
Sum of electronic and thermal Energies -766.503892 Eh
Sum of electronic and thermal Enthalpies -766.502948 Eh
Sum of electronic and thermal Free Energies -766.562075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5794 5.3368 2.0041 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2692 -102.1040 -92.6635 6.6944 9.2169 0.4092

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