GENERAL INFO

Title: 000274547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.773712055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4401 -0.0726 1.4311 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9214 -115.7217 -104.4484 0.4707 -8.8696 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -879.773664554 Eh
Zero-point correction 0.255561 Eh
Thermal correction to Energy 0.272607 Eh
Thermal correction to Enthalpy 0.273551 Eh
Thermal correction to Gibbs Free Energy 0.207695 Eh
Sum of electronic and zero-point Energies -879.518104 Eh
Sum of electronic and thermal Energies -879.501058 Eh
Sum of electronic and thermal Enthalpies -879.500114 Eh
Sum of electronic and thermal Free Energies -879.565969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 -1.6231 0.0009 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0603 -105.9204 -115.7076 -9.1440 -0.0006 0.0124

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