GENERAL INFO

Title: 000086964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 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: -891.917370679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0068 2.7973 -0.1734 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5206 -98.4133 -112.3015 -1.9546 2.8158 -1.2658

JOB |

Energies

Energy Value Units
SCF Done: -891.917357228 Eh
Zero-point correction 0.254666 Eh
Thermal correction to Energy 0.271575 Eh
Thermal correction to Enthalpy 0.272519 Eh
Thermal correction to Gibbs Free Energy 0.206087 Eh
Sum of electronic and zero-point Energies -891.662691 Eh
Sum of electronic and thermal Energies -891.645782 Eh
Sum of electronic and thermal Enthalpies -891.644838 Eh
Sum of electronic and thermal Free Energies -891.711270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9708 -2.8336 0.2019 4.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4633 -98.3326 -112.3883 -2.7956 -2.2881 -0.4570

Report data Creative Commons License
This HTML file Creative Commons License