GENERAL INFO

Title: 000226047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2
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: -1088.27407854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7955 0.5733 2.0898 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5756 -81.6875 -96.4700 -10.0744 6.1432 3.4743

JOB |

Energies

Energy Value Units
SCF Done: -1088.27410770 Eh
Zero-point correction 0.165155 Eh
Thermal correction to Energy 0.177415 Eh
Thermal correction to Enthalpy 0.178359 Eh
Thermal correction to Gibbs Free Energy 0.125129 Eh
Sum of electronic and zero-point Energies -1088.108953 Eh
Sum of electronic and thermal Energies -1088.096693 Eh
Sum of electronic and thermal Enthalpies -1088.095749 Eh
Sum of electronic and thermal Free Energies -1088.148979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7429 0.0662 -2.2560 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4239 -80.2914 -95.1293 7.4073 -4.6933 3.6023

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