GENERAL INFO

Title: 000188169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118010
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: -767.300820596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 1.2913 -2.1047 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8316 -96.8040 -119.1616 -3.1654 4.4642 8.5160

JOB |

Energies

Energy Value Units
SCF Done: -767.300823496 Eh
Zero-point correction 0.240849 Eh
Thermal correction to Energy 0.254046 Eh
Thermal correction to Enthalpy 0.254991 Eh
Thermal correction to Gibbs Free Energy 0.201143 Eh
Sum of electronic and zero-point Energies -767.059975 Eh
Sum of electronic and thermal Energies -767.046777 Eh
Sum of electronic and thermal Enthalpies -767.045833 Eh
Sum of electronic and thermal Free Energies -767.099681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 -1.2796 -2.1105 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8401 -96.6863 -119.1946 -3.1469 -4.4933 -8.3638

Report data Creative Commons License
This HTML file Creative Commons License