GENERAL INFO

Title: 000063340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1221.92494879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9432 2.1212 -0.0060 2.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9597 -121.8028 -109.8894 7.8445 -0.0081 -0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1221.92495062 Eh
Zero-point correction 0.221834 Eh
Thermal correction to Energy 0.237534 Eh
Thermal correction to Enthalpy 0.238478 Eh
Thermal correction to Gibbs Free Energy 0.176388 Eh
Sum of electronic and zero-point Energies -1221.703117 Eh
Sum of electronic and thermal Energies -1221.687417 Eh
Sum of electronic and thermal Enthalpies -1221.686473 Eh
Sum of electronic and thermal Free Energies -1221.748562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9782 2.1051 -0.0208 2.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3787 -121.5138 -109.8968 -7.1061 0.0917 0.3951

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