GENERAL INFO

Title: 000231765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139803
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: -766.778547174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 1.8508 -2.3979 3.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3268 -83.8139 -102.3074 -5.6999 -0.9644 -3.5058

JOB |

Energies

Energy Value Units
SCF Done: -766.778575054 Eh
Zero-point correction 0.257105 Eh
Thermal correction to Energy 0.274925 Eh
Thermal correction to Enthalpy 0.275869 Eh
Thermal correction to Gibbs Free Energy 0.210113 Eh
Sum of electronic and zero-point Energies -766.521470 Eh
Sum of electronic and thermal Energies -766.503650 Eh
Sum of electronic and thermal Enthalpies -766.502706 Eh
Sum of electronic and thermal Free Energies -766.568462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 -2.4755 -1.7393 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4874 -79.8504 -102.0008 -5.5155 3.9631 -3.2136

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