GENERAL INFO

Title: 000201957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 7 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: -1236.37054762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 1.3891 -0.9708 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2045 -169.1976 -153.6264 1.9966 -9.5637 -1.6819

JOB |

Energies

Energy Value Units
SCF Done: -1236.37030263 Eh
Zero-point correction 0.479859 Eh
Thermal correction to Energy 0.504849 Eh
Thermal correction to Enthalpy 0.505794 Eh
Thermal correction to Gibbs Free Energy 0.423555 Eh
Sum of electronic and zero-point Energies -1235.890444 Eh
Sum of electronic and thermal Energies -1235.865453 Eh
Sum of electronic and thermal Enthalpies -1235.864509 Eh
Sum of electronic and thermal Free Energies -1235.946748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6655 -2.1219 0.9250 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4798 -167.2016 -153.6015 -2.8065 7.4735 -5.3616

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