GENERAL INFO

Title: 000283929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177899
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: -766.828225696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 -6.0681 -1.1562 6.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0986 -106.4116 -92.4172 6.9954 -5.5881 -2.7919

JOB |

Energies

Energy Value Units
SCF Done: -766.828192792 Eh
Zero-point correction 0.262185 Eh
Thermal correction to Energy 0.276694 Eh
Thermal correction to Enthalpy 0.277638 Eh
Thermal correction to Gibbs Free Energy 0.221193 Eh
Sum of electronic and zero-point Energies -766.566008 Eh
Sum of electronic and thermal Energies -766.551499 Eh
Sum of electronic and thermal Enthalpies -766.550555 Eh
Sum of electronic and thermal Free Energies -766.607000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1493 -5.8797 1.8983 6.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1883 -106.0778 -93.3174 -7.4768 -4.7387 4.8016

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