GENERAL INFO

Title: 000275498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191916
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: -729.513426280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7526 4.0774 -0.6117 4.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5143 -94.4734 -99.3745 -17.7012 0.7856 -5.3152

JOB |

Energies

Energy Value Units
SCF Done: -729.513412195 Eh
Zero-point correction 0.248293 Eh
Thermal correction to Energy 0.262363 Eh
Thermal correction to Enthalpy 0.263307 Eh
Thermal correction to Gibbs Free Energy 0.206505 Eh
Sum of electronic and zero-point Energies -729.265120 Eh
Sum of electronic and thermal Energies -729.251049 Eh
Sum of electronic and thermal Enthalpies -729.250105 Eh
Sum of electronic and thermal Free Energies -729.306907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7013 -4.1136 0.5985 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6949 -92.6770 -101.6789 -17.1027 4.4826 2.1508

Report data Creative Commons License
This HTML file Creative Commons License