GENERAL INFO

Title: 000124957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 1
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: -767.200727231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4950 0.3011 -0.5697 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2183 -92.9399 -113.8643 2.8451 -2.2929 0.1834

JOB |

Energies

Energy Value Units
SCF Done: -767.200714610 Eh
Zero-point correction 0.239214 Eh
Thermal correction to Energy 0.252513 Eh
Thermal correction to Enthalpy 0.253457 Eh
Thermal correction to Gibbs Free Energy 0.199796 Eh
Sum of electronic and zero-point Energies -766.961500 Eh
Sum of electronic and thermal Energies -766.948202 Eh
Sum of electronic and thermal Enthalpies -766.947258 Eh
Sum of electronic and thermal Free Energies -767.000919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5022 0.1895 0.5734 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0392 -92.7802 -113.8631 -1.9743 -2.2861 0.1297

Report data Creative Commons License
This HTML file Creative Commons License