GENERAL INFO

Title: 000224131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.475635467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 -3.0911 0.1444 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0162 -106.3416 -99.8797 5.6038 -3.5058 7.8143

JOB |

Energies

Energy Value Units
SCF Done: -729.475619225 Eh
Zero-point correction 0.248887 Eh
Thermal correction to Energy 0.263042 Eh
Thermal correction to Enthalpy 0.263986 Eh
Thermal correction to Gibbs Free Energy 0.206891 Eh
Sum of electronic and zero-point Energies -729.226732 Eh
Sum of electronic and thermal Energies -729.212578 Eh
Sum of electronic and thermal Enthalpies -729.211633 Eh
Sum of electronic and thermal Free Energies -729.268728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0487 0.5502 -0.2825 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0828 -88.1087 -98.2385 -6.1083 -7.0346 -1.5011

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