GENERAL INFO

Title: 000063480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 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: -1819.70365746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 -2.5411 -1.7046 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5410 -151.7987 -131.4318 1.0435 0.2511 3.3871

JOB |

Energies

Energy Value Units
SCF Done: -1819.70360986 Eh
Zero-point correction 0.231955 Eh
Thermal correction to Energy 0.251314 Eh
Thermal correction to Enthalpy 0.252258 Eh
Thermal correction to Gibbs Free Energy 0.182339 Eh
Sum of electronic and zero-point Energies -1819.471655 Eh
Sum of electronic and thermal Energies -1819.452296 Eh
Sum of electronic and thermal Enthalpies -1819.451352 Eh
Sum of electronic and thermal Free Energies -1819.521271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6530 2.8321 -1.4570 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5648 -149.4787 -132.3375 2.9210 -0.3509 -6.0597

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