GENERAL INFO

Title: 000129218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 2 N 2 O 3
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: -1150.38771441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9410 5.7199 2.1273 7.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3803 -130.0328 -134.5332 5.2037 0.0140 2.1071

JOB |

Energies

Energy Value Units
SCF Done: -1150.38771395 Eh
Zero-point correction 0.252182 Eh
Thermal correction to Energy 0.271847 Eh
Thermal correction to Enthalpy 0.272791 Eh
Thermal correction to Gibbs Free Energy 0.201923 Eh
Sum of electronic and zero-point Energies -1150.135532 Eh
Sum of electronic and thermal Energies -1150.115867 Eh
Sum of electronic and thermal Enthalpies -1150.114923 Eh
Sum of electronic and thermal Free Energies -1150.185791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9625 5.6822 -2.1877 7.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7788 -130.6604 -134.5762 -5.4633 0.0402 -2.0134

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