GENERAL INFO

Title: 000220286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133568
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: -766.357191666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 1.7047 -1.2345 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8300 -101.5374 -107.4099 -4.1342 -3.5357 -1.7149

JOB |

Energies

Energy Value Units
SCF Done: -766.357190629 Eh
Zero-point correction 0.231667 Eh
Thermal correction to Energy 0.245832 Eh
Thermal correction to Enthalpy 0.246777 Eh
Thermal correction to Gibbs Free Energy 0.188766 Eh
Sum of electronic and zero-point Energies -766.125524 Eh
Sum of electronic and thermal Energies -766.111358 Eh
Sum of electronic and thermal Enthalpies -766.110414 Eh
Sum of electronic and thermal Free Energies -766.168425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9851 -0.2617 2.0304 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0902 -106.9222 -103.4443 3.2246 0.8443 -2.2887

Report data Creative Commons License
This HTML file Creative Commons License