GENERAL INFO

Title: 000127143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -880.953823260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7922 2.9459 -1.2873 3.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3883 -122.6385 -107.6537 3.0976 6.8624 2.0335

JOB |

Energies

Energy Value Units
SCF Done: -880.953774520 Eh
Zero-point correction 0.276438 Eh
Thermal correction to Energy 0.294746 Eh
Thermal correction to Enthalpy 0.295690 Eh
Thermal correction to Gibbs Free Energy 0.227869 Eh
Sum of electronic and zero-point Energies -880.677336 Eh
Sum of electronic and thermal Energies -880.659028 Eh
Sum of electronic and thermal Enthalpies -880.658084 Eh
Sum of electronic and thermal Free Energies -880.725905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4809 1.6360 -2.4686 3.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4642 -113.4060 -113.5053 9.3286 2.0328 7.5698

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