GENERAL INFO

Title: 000029663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 Cl 1 N 8 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: -1826.22034994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 0.9052 0.1789 1.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7654 -191.2574 -190.1907 40.5510 5.1617 4.1264

JOB |

Energies

Energy Value Units
SCF Done: -1826.22030654 Eh
Zero-point correction 0.485327 Eh
Thermal correction to Energy 0.517104 Eh
Thermal correction to Enthalpy 0.518048 Eh
Thermal correction to Gibbs Free Energy 0.416026 Eh
Sum of electronic and zero-point Energies -1825.734980 Eh
Sum of electronic and thermal Energies -1825.703202 Eh
Sum of electronic and thermal Enthalpies -1825.702258 Eh
Sum of electronic and thermal Free Energies -1825.804281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1155 1.1390 0.1881 1.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5044 -175.3801 -190.2230 37.3949 7.0047 4.1430

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