GENERAL INFO

Title: 000215852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClINO2
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: -1141.99790415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 1.0506 0.3538 1.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3689 -128.9994 -125.0536 -5.3254 -3.1562 3.1643

JOB |

Energies

Energy Value Units
SCF Done: -1141.99785148 Eh
Zero-point correction 0.249910 Eh
Thermal correction to Energy 0.267842 Eh
Thermal correction to Enthalpy 0.268787 Eh
Thermal correction to Gibbs Free Energy 0.197239 Eh
Sum of electronic and zero-point Energies -1141.747941 Eh
Sum of electronic and thermal Energies -1141.730009 Eh
Sum of electronic and thermal Enthalpies -1141.729065 Eh
Sum of electronic and thermal Free Energies -1141.800612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8593 -1.3028 0.3710 1.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8537 -126.4241 -125.1096 -6.8126 4.5776 -3.2487

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