GENERAL INFO

Title: 000221871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClNO2
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: -975.284374796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9541 1.2581 1.0972 1.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2870 -68.3363 -70.0468 -5.2587 -9.5439 6.0361

JOB |

Energies

Energy Value Units
SCF Done: -975.284389641 Eh
Zero-point correction 0.163883 Eh
Thermal correction to Energy 0.177991 Eh
Thermal correction to Enthalpy 0.178935 Eh
Thermal correction to Gibbs Free Energy 0.122210 Eh
Sum of electronic and zero-point Energies -975.120506 Eh
Sum of electronic and thermal Energies -975.106399 Eh
Sum of electronic and thermal Enthalpies -975.105454 Eh
Sum of electronic and thermal Free Energies -975.162180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8241 -1.6925 -0.3931 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4637 -63.0138 -74.1167 7.8600 4.7646 3.2489

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