GENERAL INFO

Title: 000291977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181449
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: -1163.52427148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3158 4.4657 0.0363 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5566 -93.0301 -100.2941 -3.1595 0.1120 -0.1228

JOB |

Energies

Energy Value Units
SCF Done: -1163.52428729 Eh
Zero-point correction 0.168734 Eh
Thermal correction to Energy 0.181987 Eh
Thermal correction to Enthalpy 0.182931 Eh
Thermal correction to Gibbs Free Energy 0.127822 Eh
Sum of electronic and zero-point Energies -1163.355553 Eh
Sum of electronic and thermal Energies -1163.342300 Eh
Sum of electronic and thermal Enthalpies -1163.341356 Eh
Sum of electronic and thermal Free Energies -1163.396465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4356 4.3744 0.0006 5.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6356 -93.3378 -100.2914 1.9777 0.0011 -0.0002

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