GENERAL INFO

Title: 000292873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO3
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: -1316.81440756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3382 0.5394 -0.0449 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4238 -120.2431 -125.2620 -10.7591 1.9007 -0.8048

JOB |

Energies

Energy Value Units
SCF Done: -1316.81441203 Eh
Zero-point correction 0.212083 Eh
Thermal correction to Energy 0.229376 Eh
Thermal correction to Enthalpy 0.230320 Eh
Thermal correction to Gibbs Free Energy 0.162598 Eh
Sum of electronic and zero-point Energies -1316.602329 Eh
Sum of electronic and thermal Energies -1316.585036 Eh
Sum of electronic and thermal Enthalpies -1316.584092 Eh
Sum of electronic and thermal Free Energies -1316.651814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3574 -0.4048 0.0077 3.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0513 -121.1567 -125.3846 12.2812 0.1655 -0.1980

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