GENERAL INFO

Title: 000065900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 4 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: -1373.14580146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 -3.1101 4.3735 6.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9859 -129.9811 -128.2902 2.0399 -22.5996 -4.8253

JOB |

Energies

Energy Value Units
SCF Done: -1373.14574798 Eh
Zero-point correction 0.320473 Eh
Thermal correction to Energy 0.342205 Eh
Thermal correction to Enthalpy 0.343149 Eh
Thermal correction to Gibbs Free Energy 0.267272 Eh
Sum of electronic and zero-point Energies -1372.825275 Eh
Sum of electronic and thermal Energies -1372.803543 Eh
Sum of electronic and thermal Enthalpies -1372.802599 Eh
Sum of electronic and thermal Free Energies -1372.878476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2486 4.4680 2.9608 6.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1525 -122.6882 -132.0094 -25.0106 1.3431 1.3386

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