GENERAL INFO

Title: 000154181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.775636889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 -1.5996 0.0002 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7536 -110.2064 -142.7554 8.6916 -0.0061 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -920.775641299 Eh
Zero-point correction 0.287537 Eh
Thermal correction to Energy 0.303901 Eh
Thermal correction to Enthalpy 0.304845 Eh
Thermal correction to Gibbs Free Energy 0.243235 Eh
Sum of electronic and zero-point Energies -920.488105 Eh
Sum of electronic and thermal Energies -920.471740 Eh
Sum of electronic and thermal Enthalpies -920.470796 Eh
Sum of electronic and thermal Free Energies -920.532407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 -1.5935 -0.0002 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7270 -110.3504 -142.7553 -8.5645 -0.0061 0.0028

Report data Creative Commons License
This HTML file Creative Commons License