GENERAL INFO

Title: 000289870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183051
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: -1242.95885734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6163 -0.4055 0.7352 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4381 -102.1042 -120.4227 3.4512 -11.2602 -7.7242

JOB |

Energies

Energy Value Units
SCF Done: -1242.95885414 Eh
Zero-point correction 0.231700 Eh
Thermal correction to Energy 0.248269 Eh
Thermal correction to Enthalpy 0.249214 Eh
Thermal correction to Gibbs Free Energy 0.185556 Eh
Sum of electronic and zero-point Energies -1242.727154 Eh
Sum of electronic and thermal Energies -1242.710585 Eh
Sum of electronic and thermal Enthalpies -1242.709641 Eh
Sum of electronic and thermal Free Energies -1242.773299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6473 -0.4775 -0.5606 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6284 -100.3313 -120.8853 -4.1911 -10.3442 5.5765

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