GENERAL INFO

Title: 000255963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4ClNO2
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: -1009.80387528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8323 -0.0465 -0.0003 4.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2654 -84.0732 -80.0347 -15.2188 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1009.80384551 Eh
Zero-point correction 0.107540 Eh
Thermal correction to Energy 0.117622 Eh
Thermal correction to Enthalpy 0.118566 Eh
Thermal correction to Gibbs Free Energy 0.070911 Eh
Sum of electronic and zero-point Energies -1009.696305 Eh
Sum of electronic and thermal Energies -1009.686224 Eh
Sum of electronic and thermal Enthalpies -1009.685279 Eh
Sum of electronic and thermal Free Energies -1009.732934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6612 -1.2746 0.0003 4.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5126 -75.7795 -80.0331 14.7322 0.0001 0.0004

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