GENERAL INFO

Title: 000180895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 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: -1398.74078070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 4.6502 0.6605 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3627 -154.4086 -136.1373 7.3387 -5.3089 1.8189

JOB |

Energies

Energy Value Units
SCF Done: -1398.74077688 Eh
Zero-point correction 0.318527 Eh
Thermal correction to Energy 0.340833 Eh
Thermal correction to Enthalpy 0.341778 Eh
Thermal correction to Gibbs Free Energy 0.263360 Eh
Sum of electronic and zero-point Energies -1398.422250 Eh
Sum of electronic and thermal Energies -1398.399943 Eh
Sum of electronic and thermal Enthalpies -1398.398999 Eh
Sum of electronic and thermal Free Energies -1398.477417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7241 4.5077 0.0551 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1561 -155.0892 -135.6614 -8.0358 -5.2673 -3.3846

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