GENERAL INFO

Title: 000052215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 2 N 1 O 1
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: -1780.60747165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7513 -4.0427 0.2320 6.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1501 -138.3064 -142.7031 -0.3284 -1.5284 -4.8115

JOB |

Energies

Energy Value Units
SCF Done: -1780.60738697 Eh
Zero-point correction 0.263519 Eh
Thermal correction to Energy 0.283089 Eh
Thermal correction to Enthalpy 0.284033 Eh
Thermal correction to Gibbs Free Energy 0.213016 Eh
Sum of electronic and zero-point Energies -1780.343868 Eh
Sum of electronic and thermal Energies -1780.324298 Eh
Sum of electronic and thermal Enthalpies -1780.323354 Eh
Sum of electronic and thermal Free Energies -1780.394371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7630 3.9092 -1.0004 6.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2435 -141.7581 -139.8922 -0.6694 2.6377 -5.5824

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