GENERAL INFO

Title: 000285233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24Cl2N2O2
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: -1916.98574726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7296 1.0135 -0.8742 4.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5482 -180.7284 -157.5288 13.3773 -7.9696 -3.2214

JOB |

Energies

Energy Value Units
SCF Done: -1916.98569188 Eh
Zero-point correction 0.391797 Eh
Thermal correction to Energy 0.417289 Eh
Thermal correction to Enthalpy 0.418233 Eh
Thermal correction to Gibbs Free Energy 0.335252 Eh
Sum of electronic and zero-point Energies -1916.593895 Eh
Sum of electronic and thermal Energies -1916.568403 Eh
Sum of electronic and thermal Enthalpies -1916.567459 Eh
Sum of electronic and thermal Free Energies -1916.650440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6984 -1.1321 -0.8931 4.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5137 -179.1911 -158.7992 14.2900 6.2689 6.8341

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