GENERAL INFO

Title: 000024045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.554001911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9625 3.2765 -0.9701 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1681 -81.8855 -87.2990 8.4685 -1.4839 2.4201

JOB |

Energies

Energy Value Units
SCF Done: -977.554010666 Eh
Zero-point correction 0.198251 Eh
Thermal correction to Energy 0.211542 Eh
Thermal correction to Enthalpy 0.212486 Eh
Thermal correction to Gibbs Free Energy 0.156860 Eh
Sum of electronic and zero-point Energies -977.355759 Eh
Sum of electronic and thermal Energies -977.342469 Eh
Sum of electronic and thermal Enthalpies -977.341525 Eh
Sum of electronic and thermal Free Energies -977.397150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9150 -3.2361 1.1780 3.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3294 -81.7819 -87.7498 -9.0836 2.2864 2.3138

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