GENERAL INFO

Title: 000243573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147588
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: -1088.34428081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5843 0.7161 -0.1638 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1590 -87.0673 -107.8613 -7.0892 2.6164 1.4328

JOB |

Energies

Energy Value Units
SCF Done: -1088.34429007 Eh
Zero-point correction 0.162891 Eh
Thermal correction to Energy 0.175967 Eh
Thermal correction to Enthalpy 0.176912 Eh
Thermal correction to Gibbs Free Energy 0.122498 Eh
Sum of electronic and zero-point Energies -1088.181399 Eh
Sum of electronic and thermal Energies -1088.168323 Eh
Sum of electronic and thermal Enthalpies -1088.167378 Eh
Sum of electronic and thermal Free Energies -1088.221792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6562 0.3085 0.2511 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7098 -93.4095 -99.0864 -8.6847 -0.7099 10.7458

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