GENERAL INFO

Title: 000218299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.852653826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5584 1.5847 0.1531 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6461 -115.4609 -111.6191 -2.3277 3.1361 -7.9156

JOB |

Energies

Energy Value Units
SCF Done: -844.852601769 Eh
Zero-point correction 0.287346 Eh
Thermal correction to Energy 0.304240 Eh
Thermal correction to Enthalpy 0.305184 Eh
Thermal correction to Gibbs Free Energy 0.240946 Eh
Sum of electronic and zero-point Energies -844.565256 Eh
Sum of electronic and thermal Energies -844.548362 Eh
Sum of electronic and thermal Enthalpies -844.547418 Eh
Sum of electronic and thermal Free Energies -844.611655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 1.6718 -0.1686 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1354 -115.6742 -111.8304 -0.2358 4.8928 6.9089

Report data Creative Commons License
This HTML file Creative Commons License