GENERAL INFO

Title: 000052839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1052.64796063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9162 1.3401 1.6100 5.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4917 -85.2720 -89.3636 -6.8207 -1.3159 -1.0178

JOB |

Energies

Energy Value Units
SCF Done: -1052.64794846 Eh
Zero-point correction 0.204570 Eh
Thermal correction to Energy 0.217564 Eh
Thermal correction to Enthalpy 0.218508 Eh
Thermal correction to Gibbs Free Energy 0.164227 Eh
Sum of electronic and zero-point Energies -1052.443378 Eh
Sum of electronic and thermal Energies -1052.430385 Eh
Sum of electronic and thermal Enthalpies -1052.429441 Eh
Sum of electronic and thermal Free Energies -1052.483722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9631 1.0616 1.6735 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3252 -85.5422 -89.4517 -6.7719 -2.4941 -0.7790

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