GENERAL INFO

Title: 000041948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 2
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: -842.492596405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 0.3597 0.0001 0.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0937 -99.6655 -123.7063 -22.9460 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -842.492597016 Eh
Zero-point correction 0.243975 Eh
Thermal correction to Energy 0.258911 Eh
Thermal correction to Enthalpy 0.259855 Eh
Thermal correction to Gibbs Free Energy 0.202571 Eh
Sum of electronic and zero-point Energies -842.248622 Eh
Sum of electronic and thermal Energies -842.233686 Eh
Sum of electronic and thermal Enthalpies -842.232742 Eh
Sum of electronic and thermal Free Energies -842.290026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 -0.3597 -0.0001 0.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0649 -99.7061 -123.7063 22.9402 -0.0011 -0.0001

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