GENERAL INFO

Title: 000131786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 N 3 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: -1816.49713824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4363 2.4195 0.5064 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4144 -151.5260 -144.4176 1.2714 0.6446 -6.6515

JOB |

Energies

Energy Value Units
SCF Done: -1816.49718234 Eh
Zero-point correction 0.322759 Eh
Thermal correction to Energy 0.345951 Eh
Thermal correction to Enthalpy 0.346895 Eh
Thermal correction to Gibbs Free Energy 0.265170 Eh
Sum of electronic and zero-point Energies -1816.174424 Eh
Sum of electronic and thermal Energies -1816.151231 Eh
Sum of electronic and thermal Enthalpies -1816.150287 Eh
Sum of electronic and thermal Free Energies -1816.232013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 -2.3580 -0.3767 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0800 -151.9894 -143.7115 -2.2422 -0.5146 -6.2602

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