GENERAL INFO

Title: 000277395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173750
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: -729.451925438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6186 1.9266 -1.2188 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2779 -85.9503 -107.4456 8.0023 -4.9996 2.8215

JOB |

Energies

Energy Value Units
SCF Done: -729.451897101 Eh
Zero-point correction 0.245510 Eh
Thermal correction to Energy 0.261144 Eh
Thermal correction to Enthalpy 0.262088 Eh
Thermal correction to Gibbs Free Energy 0.200829 Eh
Sum of electronic and zero-point Energies -729.206387 Eh
Sum of electronic and thermal Energies -729.190753 Eh
Sum of electronic and thermal Enthalpies -729.189809 Eh
Sum of electronic and thermal Free Energies -729.251068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5188 -1.9611 1.2901 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3636 -84.4575 -107.8231 -8.1678 5.0280 1.5400

Report data Creative Commons License
This HTML file Creative Commons License