GENERAL INFO

Title: 000063271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 1 F 3 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: -1671.84385434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 0.6934 0.8986 1.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6737 -150.4601 -149.8385 21.5911 0.4557 -2.7900

JOB |

Energies

Energy Value Units
SCF Done: -1671.84384522 Eh
Zero-point correction 0.233983 Eh
Thermal correction to Energy 0.254445 Eh
Thermal correction to Enthalpy 0.255389 Eh
Thermal correction to Gibbs Free Energy 0.181999 Eh
Sum of electronic and zero-point Energies -1671.609862 Eh
Sum of electronic and thermal Energies -1671.589401 Eh
Sum of electronic and thermal Enthalpies -1671.588456 Eh
Sum of electronic and thermal Free Energies -1671.661846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 0.7101 0.8824 1.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4436 -148.8691 -149.9200 22.1141 -0.4209 -3.3046

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