GENERAL INFO

Title: 000153477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 F 3 N 1 O 3
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: -1577.56464126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8244 -0.2897 1.9929 6.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6831 -127.0633 -131.7278 4.7395 -10.9227 -6.7894

JOB |

Energies

Energy Value Units
SCF Done: -1577.56465420 Eh
Zero-point correction 0.205470 Eh
Thermal correction to Energy 0.224176 Eh
Thermal correction to Enthalpy 0.225120 Eh
Thermal correction to Gibbs Free Energy 0.156087 Eh
Sum of electronic and zero-point Energies -1577.359184 Eh
Sum of electronic and thermal Energies -1577.340478 Eh
Sum of electronic and thermal Enthalpies -1577.339534 Eh
Sum of electronic and thermal Free Energies -1577.408567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8297 0.0847 -1.9971 6.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1670 -133.1265 -125.4214 1.5388 11.6496 -7.2657

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