GENERAL INFO

Title: 000298646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O2
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: -997.084098942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1796 -0.0815 1.1056 1.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8614 -120.4812 -142.9057 -4.7936 0.1015 6.9919

JOB |

Energies

Energy Value Units
SCF Done: -997.084086034 Eh
Zero-point correction 0.310593 Eh
Thermal correction to Energy 0.329827 Eh
Thermal correction to Enthalpy 0.330772 Eh
Thermal correction to Gibbs Free Energy 0.261192 Eh
Sum of electronic and zero-point Energies -996.773493 Eh
Sum of electronic and thermal Energies -996.754259 Eh
Sum of electronic and thermal Enthalpies -996.753314 Eh
Sum of electronic and thermal Free Energies -996.822894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1797 0.1032 -1.1037 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6568 -120.1296 -144.3831 4.7725 0.1033 -3.6375

Report data Creative Commons License
This HTML file Creative Commons License