GENERAL INFO

Title: 000220692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO3
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: -1163.51459526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 -6.1820 -0.0003 6.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7099 -106.6914 -100.1808 16.3984 -0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1163.51457741 Eh
Zero-point correction 0.168826 Eh
Thermal correction to Energy 0.182916 Eh
Thermal correction to Enthalpy 0.183860 Eh
Thermal correction to Gibbs Free Energy 0.126792 Eh
Sum of electronic and zero-point Energies -1163.345752 Eh
Sum of electronic and thermal Energies -1163.331662 Eh
Sum of electronic and thermal Enthalpies -1163.330717 Eh
Sum of electronic and thermal Free Energies -1163.387785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5096 -6.3503 -0.0003 6.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1624 -106.1883 -100.1800 18.6985 -0.0005 0.0003

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