GENERAL INFO

Title: 000063787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1360.33447060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9282 -3.0768 -0.9956 5.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1002 -133.7639 -125.3527 7.7084 -4.7551 1.9452

JOB |

Energies

Energy Value Units
SCF Done: -1360.33447717 Eh
Zero-point correction 0.241668 Eh
Thermal correction to Energy 0.259606 Eh
Thermal correction to Enthalpy 0.260550 Eh
Thermal correction to Gibbs Free Energy 0.194376 Eh
Sum of electronic and zero-point Energies -1360.092809 Eh
Sum of electronic and thermal Energies -1360.074871 Eh
Sum of electronic and thermal Enthalpies -1360.073927 Eh
Sum of electronic and thermal Free Energies -1360.140102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 3.0215 -1.0578 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7177 -133.3124 -124.8005 8.4600 5.9467 -2.1671

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