GENERAL INFO

Title: 000162819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101188
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: -1630.96495136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -0.1145 4.5666 4.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7348 -133.3613 -120.6614 1.8225 -8.9969 -3.0322

JOB |

Energies

Energy Value Units
SCF Done: -1630.96489619 Eh
Zero-point correction 0.298294 Eh
Thermal correction to Energy 0.317688 Eh
Thermal correction to Enthalpy 0.318632 Eh
Thermal correction to Gibbs Free Energy 0.247862 Eh
Sum of electronic and zero-point Energies -1630.666602 Eh
Sum of electronic and thermal Energies -1630.647208 Eh
Sum of electronic and thermal Enthalpies -1630.646264 Eh
Sum of electronic and thermal Free Energies -1630.717034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 0.2491 4.2604 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9355 -133.3075 -114.7631 0.6665 6.6651 3.4435

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