GENERAL INFO

Title: 000063368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 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: -900.965759591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4471 2.1021 1.1430 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9245 -119.8086 -111.8055 7.8968 8.8254 1.3435

JOB |

Energies

Energy Value Units
SCF Done: -900.965835784 Eh
Zero-point correction 0.250732 Eh
Thermal correction to Energy 0.267618 Eh
Thermal correction to Enthalpy 0.268562 Eh
Thermal correction to Gibbs Free Energy 0.205888 Eh
Sum of electronic and zero-point Energies -900.715104 Eh
Sum of electronic and thermal Energies -900.698218 Eh
Sum of electronic and thermal Enthalpies -900.697274 Eh
Sum of electronic and thermal Free Energies -900.759948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 2.3464 0.4412 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1376 -118.0935 -113.2108 10.1808 5.9699 3.6718

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