GENERAL INFO

Title: 000055284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 1 O 1
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: -1555.84277929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9570 1.1429 0.4738 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1367 -131.3422 -117.0144 5.0826 2.3991 -0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1555.84282318 Eh
Zero-point correction 0.296698 Eh
Thermal correction to Energy 0.315577 Eh
Thermal correction to Enthalpy 0.316521 Eh
Thermal correction to Gibbs Free Energy 0.246006 Eh
Sum of electronic and zero-point Energies -1555.546126 Eh
Sum of electronic and thermal Energies -1555.527246 Eh
Sum of electronic and thermal Enthalpies -1555.526302 Eh
Sum of electronic and thermal Free Energies -1555.596817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 1.1664 0.3338 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9094 -131.2702 -117.2379 5.8729 2.0623 0.6926

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