GENERAL INFO

Title: 000045618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1915.73274052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1482 -0.5832 2.2452 2.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6865 -170.8066 -154.8036 -7.2718 1.0633 -6.7109

JOB |

Energies

Energy Value Units
SCF Done: -1915.73267290 Eh
Zero-point correction 0.373976 Eh
Thermal correction to Energy 0.397242 Eh
Thermal correction to Enthalpy 0.398186 Eh
Thermal correction to Gibbs Free Energy 0.316355 Eh
Sum of electronic and zero-point Energies -1915.358697 Eh
Sum of electronic and thermal Energies -1915.335431 Eh
Sum of electronic and thermal Enthalpies -1915.334487 Eh
Sum of electronic and thermal Free Energies -1915.416318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1449 0.1446 2.3160 2.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2015 -172.7324 -152.6217 -6.9240 -1.9124 3.1790

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