GENERAL INFO

Title: 000040344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 1 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: -1435.44444764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 -5.1491 4.0776 6.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6589 -151.4682 -135.3438 7.7859 -1.0021 0.2088

JOB |

Energies

Energy Value Units
SCF Done: -1435.44443578 Eh
Zero-point correction 0.245307 Eh
Thermal correction to Energy 0.264309 Eh
Thermal correction to Enthalpy 0.265253 Eh
Thermal correction to Gibbs Free Energy 0.197507 Eh
Sum of electronic and zero-point Energies -1435.199128 Eh
Sum of electronic and thermal Energies -1435.180127 Eh
Sum of electronic and thermal Enthalpies -1435.179182 Eh
Sum of electronic and thermal Free Energies -1435.246929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3734 4.7858 4.5134 6.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5494 -152.5562 -134.8714 9.4969 1.0303 -2.4288

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