GENERAL INFO

Title: 000081937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 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: -1396.12579921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5576 -2.6650 0.6769 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5197 -144.5657 -126.4657 -5.6048 11.0927 9.6610

JOB |

Energies

Energy Value Units
SCF Done: -1396.12582167 Eh
Zero-point correction 0.216914 Eh
Thermal correction to Energy 0.234111 Eh
Thermal correction to Enthalpy 0.235055 Eh
Thermal correction to Gibbs Free Energy 0.171568 Eh
Sum of electronic and zero-point Energies -1395.908908 Eh
Sum of electronic and thermal Energies -1395.891711 Eh
Sum of electronic and thermal Enthalpies -1395.890767 Eh
Sum of electronic and thermal Free Energies -1395.954254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0850 -4.2769 -0.8671 4.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2149 -136.1877 -128.1084 -14.0000 1.9798 -16.2577

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