GENERAL INFO

Title: 000043771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 F 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: -1120.09753241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0668 1.8043 0.0001 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8739 -127.5527 -155.1289 10.7191 0.0010 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1120.09753768 Eh
Zero-point correction 0.279666 Eh
Thermal correction to Energy 0.297345 Eh
Thermal correction to Enthalpy 0.298290 Eh
Thermal correction to Gibbs Free Energy 0.234585 Eh
Sum of electronic and zero-point Energies -1119.817871 Eh
Sum of electronic and thermal Energies -1119.800192 Eh
Sum of electronic and thermal Enthalpies -1119.799248 Eh
Sum of electronic and thermal Free Energies -1119.862952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 1.8101 0.0001 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9682 -127.2799 -155.1288 10.5997 0.0010 0.0027

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