GENERAL INFO

Title: 000018417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 3 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: -1625.98713043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 3.3249 -1.0386 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4419 -132.0291 -123.4772 -13.7015 12.6812 -1.0653

JOB |

Energies

Energy Value Units
SCF Done: -1625.98714290 Eh
Zero-point correction 0.279760 Eh
Thermal correction to Energy 0.299284 Eh
Thermal correction to Enthalpy 0.300228 Eh
Thermal correction to Gibbs Free Energy 0.228004 Eh
Sum of electronic and zero-point Energies -1625.707382 Eh
Sum of electronic and thermal Energies -1625.687859 Eh
Sum of electronic and thermal Enthalpies -1625.686915 Eh
Sum of electronic and thermal Free Energies -1625.759139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2474 -3.3023 -1.1084 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2547 -131.8708 -123.5013 -15.1270 -13.5000 0.6947

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