GENERAL INFO

Title: 000052714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 3 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: -1698.64941875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0881 2.5597 -3.0263 7.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9659 -156.3707 -160.3193 -7.2602 2.7054 5.5493

JOB |

Energies

Energy Value Units
SCF Done: -1698.64937930 Eh
Zero-point correction 0.340699 Eh
Thermal correction to Energy 0.365226 Eh
Thermal correction to Enthalpy 0.366170 Eh
Thermal correction to Gibbs Free Energy 0.282340 Eh
Sum of electronic and zero-point Energies -1698.308681 Eh
Sum of electronic and thermal Energies -1698.284153 Eh
Sum of electronic and thermal Enthalpies -1698.283209 Eh
Sum of electronic and thermal Free Energies -1698.367040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2480 0.0944 -3.7043 7.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5064 -159.3520 -160.6948 -2.7629 3.0977 5.9408

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