GENERAL INFO

Title: 000287827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184624
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: -844.816975805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6390 2.2716 3.1186 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8115 -114.9215 -114.1109 5.1179 1.5392 -2.8596

JOB |

Energies

Energy Value Units
SCF Done: -844.816979778 Eh
Zero-point correction 0.286578 Eh
Thermal correction to Energy 0.303804 Eh
Thermal correction to Enthalpy 0.304748 Eh
Thermal correction to Gibbs Free Energy 0.240359 Eh
Sum of electronic and zero-point Energies -844.530402 Eh
Sum of electronic and thermal Energies -844.513176 Eh
Sum of electronic and thermal Enthalpies -844.512232 Eh
Sum of electronic and thermal Free Energies -844.576621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7828 -2.7551 2.4944 5.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8751 -115.7206 -113.3739 5.5737 -1.0575 2.4911

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