GENERAL INFO

Title: 000191262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 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: -1644.52947603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 1.9110 5.3924 5.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0904 -165.9151 -177.6533 -8.4915 10.2773 2.7651

JOB |

Energies

Energy Value Units
SCF Done: -1644.52944026 Eh
Zero-point correction 0.462336 Eh
Thermal correction to Energy 0.492835 Eh
Thermal correction to Enthalpy 0.493779 Eh
Thermal correction to Gibbs Free Energy 0.396781 Eh
Sum of electronic and zero-point Energies -1644.067105 Eh
Sum of electronic and thermal Energies -1644.036606 Eh
Sum of electronic and thermal Enthalpies -1644.035661 Eh
Sum of electronic and thermal Free Energies -1644.132660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -3.5603 4.4600 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7932 -167.3690 -183.5564 -4.0267 -6.8551 -3.0871

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