GENERAL INFO

Title: 000100041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 N 2 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: -1076.46151962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4869 -6.8420 -2.4607 7.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2859 -129.1331 -133.3432 12.2839 6.9472 -3.2143

JOB |

Energies

Energy Value Units
SCF Done: -1076.46155241 Eh
Zero-point correction 0.268961 Eh
Thermal correction to Energy 0.289203 Eh
Thermal correction to Enthalpy 0.290147 Eh
Thermal correction to Gibbs Free Energy 0.216836 Eh
Sum of electronic and zero-point Energies -1076.192591 Eh
Sum of electronic and thermal Energies -1076.172350 Eh
Sum of electronic and thermal Enthalpies -1076.171406 Eh
Sum of electronic and thermal Free Energies -1076.244717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5316 7.0769 -1.6278 7.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9543 -130.5415 -132.3995 13.0699 -5.4896 3.4115

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