GENERAL INFO

Title: 000183049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113580
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: -920.662187162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9004 2.7047 0.3346 3.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4631 -123.3729 -138.0896 13.1562 0.5980 -0.9154

JOB |

Energies

Energy Value Units
SCF Done: -920.662187021 Eh
Zero-point correction 0.286110 Eh
Thermal correction to Energy 0.302146 Eh
Thermal correction to Enthalpy 0.303090 Eh
Thermal correction to Gibbs Free Energy 0.242958 Eh
Sum of electronic and zero-point Energies -920.376077 Eh
Sum of electronic and thermal Energies -920.360041 Eh
Sum of electronic and thermal Enthalpies -920.359097 Eh
Sum of electronic and thermal Free Energies -920.419229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9141 2.6958 -0.3284 3.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4633 -123.1972 -138.0844 -13.0687 0.6466 0.8634

Report data Creative Commons License
This HTML file Creative Commons License