GENERAL INFO

Title: 000264291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO3
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: -1048.03640322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9232 2.3202 -0.0077 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6119 -77.5579 -80.5012 -9.2867 0.0068 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -1048.03639086 Eh
Zero-point correction 0.127573 Eh
Thermal correction to Energy 0.139190 Eh
Thermal correction to Enthalpy 0.140134 Eh
Thermal correction to Gibbs Free Energy 0.087673 Eh
Sum of electronic and zero-point Energies -1047.908818 Eh
Sum of electronic and thermal Energies -1047.897201 Eh
Sum of electronic and thermal Enthalpies -1047.896257 Eh
Sum of electronic and thermal Free Energies -1047.948717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0046 -2.2860 0.0001 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8441 -78.5185 -80.5012 -9.5905 -0.0003 0.0020

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