GENERAL INFO

Title: 000073924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42994
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: -766.719232258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4938 2.8218 -2.2597 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1527 -79.3883 -94.6786 -5.2148 -7.3746 2.1837

JOB |

Energies

Energy Value Units
SCF Done: -766.719220551 Eh
Zero-point correction 0.256634 Eh
Thermal correction to Energy 0.274495 Eh
Thermal correction to Enthalpy 0.275439 Eh
Thermal correction to Gibbs Free Energy 0.210133 Eh
Sum of electronic and zero-point Energies -766.462587 Eh
Sum of electronic and thermal Energies -766.444726 Eh
Sum of electronic and thermal Enthalpies -766.443781 Eh
Sum of electronic and thermal Free Energies -766.509087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3017 3.1291 2.1401 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1279 -80.4341 -95.7206 7.4175 -7.6472 -1.7291

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