GENERAL INFO

Title: 000165034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 4 O 3
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: -2101.54546640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1372 2.0327 5.1491 6.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2439 -183.8081 -173.1367 9.3821 4.2044 2.5838

JOB |

Energies

Energy Value Units
SCF Done: -2101.54555197 Eh
Zero-point correction 0.411231 Eh
Thermal correction to Energy 0.440028 Eh
Thermal correction to Enthalpy 0.440972 Eh
Thermal correction to Gibbs Free Energy 0.347232 Eh
Sum of electronic and zero-point Energies -2101.134321 Eh
Sum of electronic and thermal Energies -2101.105524 Eh
Sum of electronic and thermal Enthalpies -2101.104580 Eh
Sum of electronic and thermal Free Energies -2101.198320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8334 1.9512 -5.4088 6.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5061 -182.8216 -172.7281 -10.8079 7.2662 -2.1305

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