GENERAL INFO

Title: 000299461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15FO3
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: -1095.29941588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7990 0.9451 3.6129 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3163 -127.1087 -134.7194 -6.0038 -14.2103 -1.7546

JOB |

Energies

Energy Value Units
SCF Done: -1095.29937289 Eh
Zero-point correction 0.292578 Eh
Thermal correction to Energy 0.313985 Eh
Thermal correction to Enthalpy 0.314930 Eh
Thermal correction to Gibbs Free Energy 0.240247 Eh
Sum of electronic and zero-point Energies -1095.006795 Eh
Sum of electronic and thermal Energies -1094.985387 Eh
Sum of electronic and thermal Enthalpies -1094.984443 Eh
Sum of electronic and thermal Free Energies -1095.059126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6340 3.3478 1.7253 3.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5644 -134.7066 -128.6626 -14.8191 -4.5322 -3.4931

Report data Creative Commons License
This HTML file Creative Commons License