GENERAL INFO

Title: 000184665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -843.461735141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0687 1.3837 0.0000 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6161 -107.1014 -129.4824 -7.7714 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -843.461750145 Eh
Zero-point correction 0.252869 Eh
Thermal correction to Energy 0.267439 Eh
Thermal correction to Enthalpy 0.268383 Eh
Thermal correction to Gibbs Free Energy 0.211994 Eh
Sum of electronic and zero-point Energies -843.208881 Eh
Sum of electronic and thermal Energies -843.194311 Eh
Sum of electronic and thermal Enthalpies -843.193367 Eh
Sum of electronic and thermal Free Energies -843.249757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0501 1.3979 0.0000 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9029 -106.8256 -129.4825 -7.8832 0.0001 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License