GENERAL INFO

Title: 000148294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1819.82119834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 2.0411 -5.0443 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6481 -154.0914 -158.2992 -12.1513 0.7158 -4.9743

JOB |

Energies

Energy Value Units
SCF Done: -1819.82115978 Eh
Zero-point correction 0.374888 Eh
Thermal correction to Energy 0.399091 Eh
Thermal correction to Enthalpy 0.400035 Eh
Thermal correction to Gibbs Free Energy 0.314946 Eh
Sum of electronic and zero-point Energies -1819.446272 Eh
Sum of electronic and thermal Energies -1819.422069 Eh
Sum of electronic and thermal Enthalpies -1819.421124 Eh
Sum of electronic and thermal Free Energies -1819.506214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7998 1.5326 -5.1775 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7405 -157.4090 -156.3732 -12.8938 5.0329 -3.7385

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