GENERAL INFO

Title: 000247831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150976
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: -974.184354702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 2.1318 -0.5399 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3392 -76.6257 -78.7707 1.2360 -3.6966 5.6728

JOB |

Energies

Energy Value Units
SCF Done: -974.184361481 Eh
Zero-point correction 0.147144 Eh
Thermal correction to Energy 0.158426 Eh
Thermal correction to Enthalpy 0.159371 Eh
Thermal correction to Gibbs Free Energy 0.108031 Eh
Sum of electronic and zero-point Energies -974.037217 Eh
Sum of electronic and thermal Energies -974.025935 Eh
Sum of electronic and thermal Enthalpies -974.024991 Eh
Sum of electronic and thermal Free Energies -974.076330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2002 0.9661 -1.4155 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8708 -70.8347 -83.1141 -2.6393 -2.6246 3.2853

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