GENERAL INFO

Title: 000028851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 F 3 N 1 O 4
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: -1808.52391404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 4.4175 -0.1886 4.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1878 -165.9084 -167.7272 31.6675 -10.6951 -1.9948

JOB |

Energies

Energy Value Units
SCF Done: -1808.52387438 Eh
Zero-point correction 0.298500 Eh
Thermal correction to Energy 0.324446 Eh
Thermal correction to Enthalpy 0.325390 Eh
Thermal correction to Gibbs Free Energy 0.236293 Eh
Sum of electronic and zero-point Energies -1808.225374 Eh
Sum of electronic and thermal Energies -1808.199429 Eh
Sum of electronic and thermal Enthalpies -1808.198485 Eh
Sum of electronic and thermal Free Energies -1808.287582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2588 4.4413 0.0659 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6831 -153.6106 -167.6444 32.2139 -8.5732 -3.6986

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