GENERAL INFO

Title: 000164217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1411.09799819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9949 3.4979 -1.9569 7.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3906 -148.3244 -134.0239 -1.0921 8.2256 2.5215

JOB |

Energies

Energy Value Units
SCF Done: -1411.09799626 Eh
Zero-point correction 0.321530 Eh
Thermal correction to Energy 0.343643 Eh
Thermal correction to Enthalpy 0.344587 Eh
Thermal correction to Gibbs Free Energy 0.269174 Eh
Sum of electronic and zero-point Energies -1410.776466 Eh
Sum of electronic and thermal Energies -1410.754354 Eh
Sum of electronic and thermal Enthalpies -1410.753410 Eh
Sum of electronic and thermal Free Energies -1410.828822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7212 -4.1154 1.5292 7.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5969 -149.7118 -132.8636 0.2440 -7.4905 2.7105

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