GENERAL INFO

Title: 000040589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 Cl 1 N 5 O 1
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: -1548.32631925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5859 -0.8400 -1.2812 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2071 -158.3725 -163.4319 41.5637 7.4222 1.2788

JOB |

Energies

Energy Value Units
SCF Done: -1548.32629052 Eh
Zero-point correction 0.451356 Eh
Thermal correction to Energy 0.477881 Eh
Thermal correction to Enthalpy 0.478826 Eh
Thermal correction to Gibbs Free Energy 0.389789 Eh
Sum of electronic and zero-point Energies -1547.874934 Eh
Sum of electronic and thermal Energies -1547.848409 Eh
Sum of electronic and thermal Enthalpies -1547.847465 Eh
Sum of electronic and thermal Free Energies -1547.936502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6054 0.9449 1.1458 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8888 -156.5022 -163.8536 -40.4054 -8.1258 -0.2299

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