GENERAL INFO

Title: 000257906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.593712117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6168 2.4052 -0.6944 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9550 -99.3040 -107.6545 -5.3149 -2.9923 -4.4522

JOB |

Energies

Energy Value Units
SCF Done: -804.593761993 Eh
Zero-point correction 0.249665 Eh
Thermal correction to Energy 0.266271 Eh
Thermal correction to Enthalpy 0.267215 Eh
Thermal correction to Gibbs Free Energy 0.204674 Eh
Sum of electronic and zero-point Energies -804.344097 Eh
Sum of electronic and thermal Energies -804.327491 Eh
Sum of electronic and thermal Enthalpies -804.326547 Eh
Sum of electronic and thermal Free Energies -804.389088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2961 -2.7635 0.4547 3.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1885 -99.3769 -108.3572 1.8991 0.7668 -4.2945

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