GENERAL INFO

Title: 000079852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51045
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: -766.720532895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5541 -2.9874 0.2385 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1044 -99.9677 -91.9359 2.6844 -5.1746 4.3077

JOB |

Energies

Energy Value Units
SCF Done: -766.720493106 Eh
Zero-point correction 0.255620 Eh
Thermal correction to Energy 0.272806 Eh
Thermal correction to Enthalpy 0.273750 Eh
Thermal correction to Gibbs Free Energy 0.208010 Eh
Sum of electronic and zero-point Energies -766.464873 Eh
Sum of electronic and thermal Energies -766.447687 Eh
Sum of electronic and thermal Enthalpies -766.446743 Eh
Sum of electronic and thermal Free Energies -766.512483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 2.1227 2.1208 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0304 -93.1437 -98.7897 -2.3772 5.9340 -5.2829

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