GENERAL INFO

Title: 000073011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 F 2 N 3 O 3
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: -1782.70942349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5390 5.3868 -1.1081 7.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8993 -169.1165 -168.2556 13.9559 3.4678 1.6225

JOB |

Energies

Energy Value Units
SCF Done: -1782.70938485 Eh
Zero-point correction 0.342231 Eh
Thermal correction to Energy 0.367997 Eh
Thermal correction to Enthalpy 0.368941 Eh
Thermal correction to Gibbs Free Energy 0.284957 Eh
Sum of electronic and zero-point Energies -1782.367154 Eh
Sum of electronic and thermal Energies -1782.341388 Eh
Sum of electronic and thermal Enthalpies -1782.340444 Eh
Sum of electronic and thermal Free Energies -1782.424428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6418 5.1434 -1.6894 7.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6121 -169.0554 -169.0924 15.3197 1.1720 2.9369

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