GENERAL INFO

Title: 000065814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 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: -1630.96782031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4167 0.5907 -0.3435 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9717 -121.6722 -126.6670 8.6532 1.4781 2.1281

JOB |

Energies

Energy Value Units
SCF Done: -1630.96784838 Eh
Zero-point correction 0.297181 Eh
Thermal correction to Energy 0.317682 Eh
Thermal correction to Enthalpy 0.318626 Eh
Thermal correction to Gibbs Free Energy 0.245369 Eh
Sum of electronic and zero-point Energies -1630.670667 Eh
Sum of electronic and thermal Energies -1630.650166 Eh
Sum of electronic and thermal Enthalpies -1630.649222 Eh
Sum of electronic and thermal Free Energies -1630.722479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4077 -0.0203 0.7112 2.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8529 -118.6399 -127.5832 -8.9244 -2.4420 1.1722

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