GENERAL INFO

Title: 000063247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 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: -976.091743846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6286 1.2670 1.5001 5.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2158 -123.5504 -114.2640 5.9794 10.7515 -1.8684

JOB |

Energies

Energy Value Units
SCF Done: -976.091764840 Eh
Zero-point correction 0.254590 Eh
Thermal correction to Energy 0.272544 Eh
Thermal correction to Enthalpy 0.273488 Eh
Thermal correction to Gibbs Free Energy 0.207459 Eh
Sum of electronic and zero-point Energies -975.837175 Eh
Sum of electronic and thermal Energies -975.819221 Eh
Sum of electronic and thermal Enthalpies -975.818277 Eh
Sum of electronic and thermal Free Energies -975.884306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6401 1.1579 -1.5508 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6803 -123.2740 -114.8622 -5.0128 10.8639 2.6197

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