GENERAL INFO

Title: 000003717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 1 O 4
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: -1546.69330969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9995 2.0257 -0.0792 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4660 -157.6521 -152.0450 23.5723 6.7859 3.0248

JOB |

Energies

Energy Value Units
SCF Done: -1546.69329297 Eh
Zero-point correction 0.283379 Eh
Thermal correction to Energy 0.305959 Eh
Thermal correction to Enthalpy 0.306903 Eh
Thermal correction to Gibbs Free Energy 0.227943 Eh
Sum of electronic and zero-point Energies -1546.409914 Eh
Sum of electronic and thermal Energies -1546.387334 Eh
Sum of electronic and thermal Enthalpies -1546.386390 Eh
Sum of electronic and thermal Free Energies -1546.465350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9146 -2.1002 -0.1748 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2334 -159.4301 -151.4084 23.7330 -6.9483 -3.6480

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