GENERAL INFO

Title: 000049390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1081.02859299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3046 1.6574 2.2576 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7315 -110.4642 -122.0629 8.0781 7.4672 1.7985

JOB |

Energies

Energy Value Units
SCF Done: -1081.02858490 Eh
Zero-point correction 0.215988 Eh
Thermal correction to Energy 0.233452 Eh
Thermal correction to Enthalpy 0.234396 Eh
Thermal correction to Gibbs Free Energy 0.169382 Eh
Sum of electronic and zero-point Energies -1080.812597 Eh
Sum of electronic and thermal Energies -1080.795133 Eh
Sum of electronic and thermal Enthalpies -1080.794189 Eh
Sum of electronic and thermal Free Energies -1080.859203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3045 1.9393 2.0204 5.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1288 -110.5893 -121.9196 8.5346 5.8110 0.7218

JOB |

Energies

Energy Value Units
SCF Done: -1081.02858490 Eh
Zero-point correction 0.215988 Eh
Thermal correction to Energy 0.233452 Eh
Thermal correction to Enthalpy 0.234396 Eh
Thermal correction to Gibbs Free Energy 0.169382 Eh
Sum of electronic and zero-point Energies -1080.812597 Eh
Sum of electronic and thermal Energies -1080.795133 Eh
Sum of electronic and thermal Enthalpies -1080.794189 Eh
Sum of electronic and thermal Free Energies -1080.859203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3045 1.9393 2.0204 5.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1288 -110.5893 -121.9196 8.5346 5.8110 0.7218

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