GENERAL INFO

Title: 000259305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.95722164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9359 -0.9693 -1.7521 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6660 -122.0441 -104.3890 -0.5100 -7.0109 -5.7843

JOB |

Energies

Energy Value Units
SCF Done: -1242.95722831 Eh
Zero-point correction 0.231261 Eh
Thermal correction to Energy 0.248456 Eh
Thermal correction to Enthalpy 0.249401 Eh
Thermal correction to Gibbs Free Energy 0.183808 Eh
Sum of electronic and zero-point Energies -1242.725967 Eh
Sum of electronic and thermal Energies -1242.708772 Eh
Sum of electronic and thermal Enthalpies -1242.707828 Eh
Sum of electronic and thermal Free Energies -1242.773420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0314 0.7050 -1.5980 5.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0117 -104.9168 -122.6279 5.9534 -4.2142 -5.1445

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