GENERAL INFO

Title: 000122376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1166.60119624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 2.7424 -0.2636 2.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0892 -106.0424 -117.0483 1.5029 -0.3950 -0.7490

JOB |

Energies

Energy Value Units
SCF Done: -1166.60117002 Eh
Zero-point correction 0.206293 Eh
Thermal correction to Energy 0.220602 Eh
Thermal correction to Enthalpy 0.221546 Eh
Thermal correction to Gibbs Free Energy 0.162573 Eh
Sum of electronic and zero-point Energies -1166.394877 Eh
Sum of electronic and thermal Energies -1166.380568 Eh
Sum of electronic and thermal Enthalpies -1166.379624 Eh
Sum of electronic and thermal Free Energies -1166.438597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 -2.7472 0.0090 2.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9334 -104.9190 -117.0932 -0.8117 -0.0775 0.1363

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