GENERAL INFO

Title: 000134032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 F 1 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: -1610.19136052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9262 -1.5997 0.1108 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1818 -156.9366 -156.0100 4.6552 1.2178 4.0241

JOB |

Energies

Energy Value Units
SCF Done: -1610.19136018 Eh
Zero-point correction 0.314998 Eh
Thermal correction to Energy 0.338859 Eh
Thermal correction to Enthalpy 0.339803 Eh
Thermal correction to Gibbs Free Energy 0.259207 Eh
Sum of electronic and zero-point Energies -1609.876362 Eh
Sum of electronic and thermal Energies -1609.852501 Eh
Sum of electronic and thermal Enthalpies -1609.851557 Eh
Sum of electronic and thermal Free Energies -1609.932154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 -1.5152 -0.3613 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9901 -155.9450 -157.2235 -3.8731 -0.0356 -4.1311

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