GENERAL INFO

Title: 000187347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111693
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: -766.785097657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 0.1048 -0.2687 1.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9348 -99.1243 -95.8200 -6.7752 5.7249 -0.5860

JOB |

Energies

Energy Value Units
SCF Done: -766.785111624 Eh
Zero-point correction 0.259008 Eh
Thermal correction to Energy 0.275005 Eh
Thermal correction to Enthalpy 0.275949 Eh
Thermal correction to Gibbs Free Energy 0.217191 Eh
Sum of electronic and zero-point Energies -766.526103 Eh
Sum of electronic and thermal Energies -766.510107 Eh
Sum of electronic and thermal Enthalpies -766.509163 Eh
Sum of electronic and thermal Free Energies -766.567921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4698 0.0996 0.2646 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2659 -98.9377 -95.8831 7.3835 5.5149 0.7486

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