GENERAL INFO

Title: 000007587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 2
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: -1051.50501423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4679 1.6141 -0.3705 5.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9420 -93.4793 -89.8771 0.6712 -1.2754 -1.6066

JOB |

Energies

Energy Value Units
SCF Done: -1051.50501543 Eh
Zero-point correction 0.179483 Eh
Thermal correction to Energy 0.193082 Eh
Thermal correction to Enthalpy 0.194026 Eh
Thermal correction to Gibbs Free Energy 0.137117 Eh
Sum of electronic and zero-point Energies -1051.325533 Eh
Sum of electronic and thermal Energies -1051.311934 Eh
Sum of electronic and thermal Enthalpies -1051.310990 Eh
Sum of electronic and thermal Free Energies -1051.367898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5500 -1.3113 -0.3464 5.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0998 -94.2882 -89.5393 -0.0981 -0.3934 0.0463

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