GENERAL INFO

Title: 000063790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 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: -1321.08714811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4668 1.8012 0.0006 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9398 -124.0787 -113.2587 10.5564 0.0441 -0.2474

JOB |

Energies

Energy Value Units
SCF Done: -1321.08714971 Eh
Zero-point correction 0.213344 Eh
Thermal correction to Energy 0.229986 Eh
Thermal correction to Enthalpy 0.230930 Eh
Thermal correction to Gibbs Free Energy 0.166755 Eh
Sum of electronic and zero-point Energies -1320.873805 Eh
Sum of electronic and thermal Energies -1320.857164 Eh
Sum of electronic and thermal Enthalpies -1320.856219 Eh
Sum of electronic and thermal Free Energies -1320.920394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4420 1.8209 -0.0220 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3161 -123.7718 -113.2645 -9.7080 0.0694 0.3542

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