GENERAL INFO

Title: 000042662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 2 N 2 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: -1764.56614632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3515 1.1148 4.4777 6.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4984 -142.4179 -145.8579 0.3588 3.8165 -0.4434

JOB |

Energies

Energy Value Units
SCF Done: -1764.56634047 Eh
Zero-point correction 0.361116 Eh
Thermal correction to Energy 0.382010 Eh
Thermal correction to Enthalpy 0.382954 Eh
Thermal correction to Gibbs Free Energy 0.309690 Eh
Sum of electronic and zero-point Energies -1764.205224 Eh
Sum of electronic and thermal Energies -1764.184331 Eh
Sum of electronic and thermal Enthalpies -1764.183386 Eh
Sum of electronic and thermal Free Energies -1764.256651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3876 1.5340 -4.3148 6.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5147 -142.7239 -145.2743 -0.6844 1.3620 0.9521

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