GENERAL INFO

Title: 000130739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 Cl 1 F 1 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: -1841.80891513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3226 5.9001 -2.5649 6.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4285 -229.9617 -169.4376 -7.4500 11.5914 -2.9907

JOB |

Energies

Energy Value Units
SCF Done: -1841.80892903 Eh
Zero-point correction 0.399574 Eh
Thermal correction to Energy 0.429338 Eh
Thermal correction to Enthalpy 0.430282 Eh
Thermal correction to Gibbs Free Energy 0.336612 Eh
Sum of electronic and zero-point Energies -1841.409355 Eh
Sum of electronic and thermal Energies -1841.379591 Eh
Sum of electronic and thermal Enthalpies -1841.378647 Eh
Sum of electronic and thermal Free Energies -1841.472317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6104 -5.9314 2.4373 6.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7845 -230.2102 -174.1415 10.2608 -14.2136 -2.4396

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