GENERAL INFO

Title: 000285846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO2
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: -974.101520166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0755 0.0041 -0.6630 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3303 -71.4212 -76.8872 0.0435 -0.5531 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -974.101529096 Eh
Zero-point correction 0.147071 Eh
Thermal correction to Energy 0.158157 Eh
Thermal correction to Enthalpy 0.159101 Eh
Thermal correction to Gibbs Free Energy 0.107697 Eh
Sum of electronic and zero-point Energies -973.954458 Eh
Sum of electronic and thermal Energies -973.943372 Eh
Sum of electronic and thermal Enthalpies -973.942428 Eh
Sum of electronic and thermal Free Energies -973.993832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0621 0.0009 0.7219 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6421 -71.4212 -76.8365 0.0029 1.4284 -0.0013

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