GENERAL INFO

Title: 000088913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1765.76362613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 1.8710 3.4451 3.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3041 -157.0433 -151.3068 -10.2790 2.5184 -8.4577

JOB |

Energies

Energy Value Units
SCF Done: -1765.76341624 Eh
Zero-point correction 0.382512 Eh
Thermal correction to Energy 0.404477 Eh
Thermal correction to Enthalpy 0.405421 Eh
Thermal correction to Gibbs Free Energy 0.329567 Eh
Sum of electronic and zero-point Energies -1765.380904 Eh
Sum of electronic and thermal Energies -1765.358939 Eh
Sum of electronic and thermal Enthalpies -1765.357995 Eh
Sum of electronic and thermal Free Energies -1765.433849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 1.6565 -3.5265 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0033 -158.6532 -151.5135 8.8848 2.3805 10.4464

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