GENERAL INFO

Title: 000291134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO2
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: -1011.04947556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6042 3.4823 0.0000 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0739 -87.9769 -81.6185 -1.8256 0.0012 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1011.04949416 Eh
Zero-point correction 0.129539 Eh
Thermal correction to Energy 0.140465 Eh
Thermal correction to Enthalpy 0.141410 Eh
Thermal correction to Gibbs Free Energy 0.092208 Eh
Sum of electronic and zero-point Energies -1010.919956 Eh
Sum of electronic and thermal Energies -1010.909029 Eh
Sum of electronic and thermal Enthalpies -1010.908085 Eh
Sum of electronic and thermal Free Energies -1010.957287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7726 -3.4488 0.0000 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4056 -87.8012 -81.6192 2.3941 -0.0012 -0.0011

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