GENERAL INFO

Title: 000289511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.333692283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 -4.6296 -0.0011 4.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2679 -111.4736 -100.6855 -2.7824 -0.0184 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -766.333701640 Eh
Zero-point correction 0.230083 Eh
Thermal correction to Energy 0.243839 Eh
Thermal correction to Enthalpy 0.244783 Eh
Thermal correction to Gibbs Free Energy 0.188808 Eh
Sum of electronic and zero-point Energies -766.103619 Eh
Sum of electronic and thermal Energies -766.089863 Eh
Sum of electronic and thermal Enthalpies -766.088918 Eh
Sum of electronic and thermal Free Energies -766.144893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0221 4.6483 -0.0049 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4564 -111.2358 -100.6857 3.3075 0.0101 0.0342

Report data Creative Commons License
This HTML file Creative Commons License