GENERAL INFO

Title: 000264392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15FO
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: -944.976698012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5452 0.6866 1.0553 1.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5327 -118.7688 -133.1954 -6.9962 9.0021 -1.6156

JOB |

Energies

Energy Value Units
SCF Done: -944.976668093 Eh
Zero-point correction 0.286699 Eh
Thermal correction to Energy 0.304684 Eh
Thermal correction to Enthalpy 0.305628 Eh
Thermal correction to Gibbs Free Energy 0.237920 Eh
Sum of electronic and zero-point Energies -944.689969 Eh
Sum of electronic and thermal Energies -944.671984 Eh
Sum of electronic and thermal Enthalpies -944.671040 Eh
Sum of electronic and thermal Free Energies -944.738748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 1.0450 0.7504 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8938 -117.2865 -131.3310 6.6854 10.5874 4.9282

Report data Creative Commons License
This HTML file Creative Commons License