GENERAL INFO

Title: 000030107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 2 N 2 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: -1839.70712577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 0.3686 -1.3370 1.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2351 -142.6448 -153.4967 -9.8769 -3.9159 1.7335

JOB |

Energies

Energy Value Units
SCF Done: -1839.70703768 Eh
Zero-point correction 0.364778 Eh
Thermal correction to Energy 0.386117 Eh
Thermal correction to Enthalpy 0.387061 Eh
Thermal correction to Gibbs Free Energy 0.312737 Eh
Sum of electronic and zero-point Energies -1839.342260 Eh
Sum of electronic and thermal Energies -1839.320921 Eh
Sum of electronic and thermal Enthalpies -1839.319977 Eh
Sum of electronic and thermal Free Energies -1839.394300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0652 -0.3208 -1.3496 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2900 -146.1980 -154.0732 -5.5897 2.2483 -0.2033

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