GENERAL INFO

Title: 000231093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140360
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: -729.471045989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6304 1.0749 -0.0018 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5629 -101.2893 -96.1667 -10.4452 0.3738 0.0730

JOB |

Energies

Energy Value Units
SCF Done: -729.471042878 Eh
Zero-point correction 0.246355 Eh
Thermal correction to Energy 0.260706 Eh
Thermal correction to Enthalpy 0.261650 Eh
Thermal correction to Gibbs Free Energy 0.203184 Eh
Sum of electronic and zero-point Energies -729.224688 Eh
Sum of electronic and thermal Energies -729.210337 Eh
Sum of electronic and thermal Enthalpies -729.209393 Eh
Sum of electronic and thermal Free Energies -729.267859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6240 -1.0961 0.0184 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1941 -101.3685 -96.1656 -10.3331 -0.1973 0.0194

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