GENERAL INFO

Title: 000152045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 3
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: -1206.28392909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4856 7.4272 0.6015 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7472 -116.6124 -98.3671 13.2018 1.9925 -0.7406

JOB |

Energies

Energy Value Units
SCF Done: -1206.28392385 Eh
Zero-point correction 0.261702 Eh
Thermal correction to Energy 0.279866 Eh
Thermal correction to Enthalpy 0.280810 Eh
Thermal correction to Gibbs Free Energy 0.213191 Eh
Sum of electronic and zero-point Energies -1206.022222 Eh
Sum of electronic and thermal Energies -1206.004058 Eh
Sum of electronic and thermal Enthalpies -1206.003114 Eh
Sum of electronic and thermal Free Energies -1206.070733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2865 6.8523 1.9873 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7820 -112.0987 -98.6279 12.2889 4.6995 -2.6204

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