GENERAL INFO

Title: 000112839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87871
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: -766.781101818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 -2.2719 2.4292 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8356 -84.0639 -102.0455 -2.5789 -4.0133 0.1824

JOB |

Energies

Energy Value Units
SCF Done: -766.781101490 Eh
Zero-point correction 0.258191 Eh
Thermal correction to Energy 0.275553 Eh
Thermal correction to Enthalpy 0.276497 Eh
Thermal correction to Gibbs Free Energy 0.210837 Eh
Sum of electronic and zero-point Energies -766.522910 Eh
Sum of electronic and thermal Energies -766.505549 Eh
Sum of electronic and thermal Enthalpies -766.504604 Eh
Sum of electronic and thermal Free Energies -766.570264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0651 2.3557 -2.4033 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4184 -83.7789 -101.6969 2.9715 3.2496 0.2873

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