GENERAL INFO

Title: 000236093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136690
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: -729.503100822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5532 1.0289 1.3158 1.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8887 -101.8156 -96.6250 0.7818 -0.4265 5.0442

JOB |

Energies

Energy Value Units
SCF Done: -729.503073345 Eh
Zero-point correction 0.245165 Eh
Thermal correction to Energy 0.260252 Eh
Thermal correction to Enthalpy 0.261196 Eh
Thermal correction to Gibbs Free Energy 0.200054 Eh
Sum of electronic and zero-point Energies -729.257909 Eh
Sum of electronic and thermal Energies -729.242822 Eh
Sum of electronic and thermal Enthalpies -729.241877 Eh
Sum of electronic and thermal Free Energies -729.303019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 1.6683 0.1586 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8660 -93.3544 -104.8747 0.1673 -0.0012 -0.1557

Report data Creative Commons License
This HTML file Creative Commons License