GENERAL INFO

Title: 000207680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2 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: -1185.26179901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7022 3.5478 1.1488 3.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0670 -108.4002 -109.9827 12.9703 4.4441 1.1644

JOB |

Energies

Energy Value Units
SCF Done: -1185.26178309 Eh
Zero-point correction 0.251763 Eh
Thermal correction to Energy 0.269973 Eh
Thermal correction to Enthalpy 0.270917 Eh
Thermal correction to Gibbs Free Energy 0.203612 Eh
Sum of electronic and zero-point Energies -1185.010020 Eh
Sum of electronic and thermal Energies -1184.991810 Eh
Sum of electronic and thermal Enthalpies -1184.990866 Eh
Sum of electronic and thermal Free Energies -1185.058171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 3.7759 0.1815 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1047 -103.4398 -110.3308 16.3804 -1.2801 -0.6714

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