GENERAL INFO

Title: 000036540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1263.78296345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 0.5662 -1.3441 3.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1130 -116.6804 -121.2005 -5.5202 9.1177 -1.9230

JOB |

Energies

Energy Value Units
SCF Done: -1263.78293956 Eh
Zero-point correction 0.311011 Eh
Thermal correction to Energy 0.329743 Eh
Thermal correction to Enthalpy 0.330687 Eh
Thermal correction to Gibbs Free Energy 0.261583 Eh
Sum of electronic and zero-point Energies -1263.471929 Eh
Sum of electronic and thermal Energies -1263.453196 Eh
Sum of electronic and thermal Enthalpies -1263.452252 Eh
Sum of electronic and thermal Free Energies -1263.521356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8033 -1.2273 0.9772 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5846 -114.8445 -122.4941 8.0871 -6.4491 -0.0142

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