GENERAL INFO

Title: 000018432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 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: -1796.87649925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6423 -3.9532 -1.7127 7.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6951 -137.4943 -143.0140 4.4185 -1.0218 9.1911

JOB |

Energies

Energy Value Units
SCF Done: -1796.87649432 Eh
Zero-point correction 0.265484 Eh
Thermal correction to Energy 0.286564 Eh
Thermal correction to Enthalpy 0.287508 Eh
Thermal correction to Gibbs Free Energy 0.212995 Eh
Sum of electronic and zero-point Energies -1796.611010 Eh
Sum of electronic and thermal Energies -1796.589931 Eh
Sum of electronic and thermal Enthalpies -1796.588987 Eh
Sum of electronic and thermal Free Energies -1796.663499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6450 3.7779 2.0620 7.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5957 -137.0411 -142.6005 -2.5241 2.3817 9.2147

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