GENERAL INFO

Title: 000137085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 1 O 2
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: -750.100823009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 2.1499 0.0228 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8793 -89.3253 -96.3014 13.1545 0.4476 0.4511

JOB |

Energies

Energy Value Units
SCF Done: -750.100818402 Eh
Zero-point correction 0.181172 Eh
Thermal correction to Energy 0.194830 Eh
Thermal correction to Enthalpy 0.195774 Eh
Thermal correction to Gibbs Free Energy 0.138988 Eh
Sum of electronic and zero-point Energies -749.919647 Eh
Sum of electronic and thermal Energies -749.905989 Eh
Sum of electronic and thermal Enthalpies -749.905044 Eh
Sum of electronic and thermal Free Energies -749.961830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 2.1523 0.0082 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1187 -89.0805 -96.3131 -13.3275 -0.0331 -0.0124

Report data Creative Commons License
This HTML file Creative Commons License