GENERAL INFO

Title: 000030887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 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: -938.217338904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -0.0589 -0.0797 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4812 -66.8445 -81.6443 8.7167 -0.4677 1.2513

JOB |

Energies

Energy Value Units
SCF Done: -938.217378024 Eh
Zero-point correction 0.170885 Eh
Thermal correction to Energy 0.181527 Eh
Thermal correction to Enthalpy 0.182471 Eh
Thermal correction to Gibbs Free Energy 0.134509 Eh
Sum of electronic and zero-point Energies -938.046493 Eh
Sum of electronic and thermal Energies -938.035851 Eh
Sum of electronic and thermal Enthalpies -938.034907 Eh
Sum of electronic and thermal Free Energies -938.082869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5644 -0.0554 -0.0836 1.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8118 -65.6275 -81.6732 7.2942 0.7093 -0.9635

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