GENERAL INFO

Title: 000237536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO2
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: -1203.76142201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5360 0.0316 0.4970 6.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7847 -115.7144 -111.6330 -0.1449 -1.9933 0.0513

JOB |

Energies

Energy Value Units
SCF Done: -1203.76142460 Eh
Zero-point correction 0.206275 Eh
Thermal correction to Energy 0.221075 Eh
Thermal correction to Enthalpy 0.222019 Eh
Thermal correction to Gibbs Free Energy 0.161786 Eh
Sum of electronic and zero-point Energies -1203.555149 Eh
Sum of electronic and thermal Energies -1203.540349 Eh
Sum of electronic and thermal Enthalpies -1203.539405 Eh
Sum of electronic and thermal Free Energies -1203.599639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5235 -0.0397 0.6396 6.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5225 -115.7143 -111.5997 -0.1576 2.0746 -0.0542

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