GENERAL INFO

Title: 000175866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106925
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: -843.465266141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4043 -1.5743 0.0001 1.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5639 -103.5654 -129.4654 -9.5212 0.0009 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -843.465265041 Eh
Zero-point correction 0.252735 Eh
Thermal correction to Energy 0.267307 Eh
Thermal correction to Enthalpy 0.268251 Eh
Thermal correction to Gibbs Free Energy 0.211778 Eh
Sum of electronic and zero-point Energies -843.212530 Eh
Sum of electronic and thermal Energies -843.197958 Eh
Sum of electronic and thermal Enthalpies -843.197014 Eh
Sum of electronic and thermal Free Energies -843.253487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3984 1.5758 -0.0001 1.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6662 -103.4746 -129.4654 9.4658 -0.0010 0.0022

Report data Creative Commons License
This HTML file Creative Commons License