GENERAL INFO

Title: 000035882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 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: -1128.55802792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -2.7177 0.5767 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9376 -103.6876 -107.0346 -14.6238 -2.8845 -0.6480

JOB |

Energies

Energy Value Units
SCF Done: -1128.55800189 Eh
Zero-point correction 0.201509 Eh
Thermal correction to Energy 0.214747 Eh
Thermal correction to Enthalpy 0.215691 Eh
Thermal correction to Gibbs Free Energy 0.159968 Eh
Sum of electronic and zero-point Energies -1128.356493 Eh
Sum of electronic and thermal Energies -1128.343255 Eh
Sum of electronic and thermal Enthalpies -1128.342310 Eh
Sum of electronic and thermal Free Energies -1128.398034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 2.5957 -0.6948 3.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8164 -102.0580 -107.1037 13.6232 1.8846 -1.5972

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