GENERAL INFO

Title: 000068891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 3 N 2 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: -2371.54345238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3093 -2.6219 1.5878 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9092 -204.8733 -168.3375 11.4910 -5.6562 -3.3525

JOB |

Energies

Energy Value Units
SCF Done: -2371.54348463 Eh
Zero-point correction 0.295606 Eh
Thermal correction to Energy 0.319869 Eh
Thermal correction to Enthalpy 0.320813 Eh
Thermal correction to Gibbs Free Energy 0.235782 Eh
Sum of electronic and zero-point Energies -2371.247879 Eh
Sum of electronic and thermal Energies -2371.223616 Eh
Sum of electronic and thermal Enthalpies -2371.222672 Eh
Sum of electronic and thermal Free Energies -2371.307703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 -3.0434 -1.2528 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3786 -202.4719 -169.5444 -14.8270 -6.2270 4.5921

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