GENERAL INFO

Title: 000028768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1742.52971595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 1.5946 0.1399 1.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9665 -150.4861 -132.5951 -10.1089 5.2025 -3.5010

JOB |

Energies

Energy Value Units
SCF Done: -1742.52974249 Eh
Zero-point correction 0.257220 Eh
Thermal correction to Energy 0.275311 Eh
Thermal correction to Enthalpy 0.276255 Eh
Thermal correction to Gibbs Free Energy 0.209668 Eh
Sum of electronic and zero-point Energies -1742.272522 Eh
Sum of electronic and thermal Energies -1742.254432 Eh
Sum of electronic and thermal Enthalpies -1742.253487 Eh
Sum of electronic and thermal Free Energies -1742.320074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0195 1.6229 -0.0386 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5297 -149.1273 -131.4038 -9.6412 2.0151 -4.5911

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