GENERAL INFO

Title: 000044284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28857
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: -767.351728230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 -0.5303 0.0000 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5420 -96.9025 -118.3849 0.1458 0.0006 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -767.351726738 Eh
Zero-point correction 0.241247 Eh
Thermal correction to Energy 0.254823 Eh
Thermal correction to Enthalpy 0.255767 Eh
Thermal correction to Gibbs Free Energy 0.201313 Eh
Sum of electronic and zero-point Energies -767.110480 Eh
Sum of electronic and thermal Energies -767.096904 Eh
Sum of electronic and thermal Enthalpies -767.095960 Eh
Sum of electronic and thermal Free Energies -767.150414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 0.5449 0.0000 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6928 -96.8825 -118.3850 -0.0382 -0.0006 -0.0009

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