GENERAL INFO

Title: 000020029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 F 1 N 1 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: -1308.84942260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6540 3.7140 2.4913 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7255 -122.8770 -122.8002 10.3521 12.9737 2.6716

JOB |

Energies

Energy Value Units
SCF Done: -1308.84940862 Eh
Zero-point correction 0.307887 Eh
Thermal correction to Energy 0.328098 Eh
Thermal correction to Enthalpy 0.329042 Eh
Thermal correction to Gibbs Free Energy 0.253907 Eh
Sum of electronic and zero-point Energies -1308.541521 Eh
Sum of electronic and thermal Energies -1308.521311 Eh
Sum of electronic and thermal Enthalpies -1308.520367 Eh
Sum of electronic and thermal Free Energies -1308.595502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9004 -3.8201 -2.1287 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1291 -119.7104 -122.7895 -10.0734 -11.2164 3.9625

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