GENERAL INFO

Title: 000030384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 O 1
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: -954.339283547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0399 -3.0621 -0.1527 4.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9363 -69.9646 -81.5216 16.7836 0.7904 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -954.339294327 Eh
Zero-point correction 0.159701 Eh
Thermal correction to Energy 0.171529 Eh
Thermal correction to Enthalpy 0.172473 Eh
Thermal correction to Gibbs Free Energy 0.120701 Eh
Sum of electronic and zero-point Energies -954.179593 Eh
Sum of electronic and thermal Energies -954.167766 Eh
Sum of electronic and thermal Enthalpies -954.166822 Eh
Sum of electronic and thermal Free Energies -954.218594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 -3.2614 0.0247 4.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6857 -68.8176 -81.5423 -16.8274 0.0901 -0.0064

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