GENERAL INFO

Title: 000163931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 O 6
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: -1501.54119014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5030 1.6195 -1.6686 6.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0536 -184.7199 -169.0344 6.4421 12.8197 -7.3837

JOB |

Energies

Energy Value Units
SCF Done: -1501.54124542 Eh
Zero-point correction 0.461567 Eh
Thermal correction to Energy 0.493448 Eh
Thermal correction to Enthalpy 0.494393 Eh
Thermal correction to Gibbs Free Energy 0.396884 Eh
Sum of electronic and zero-point Energies -1501.079679 Eh
Sum of electronic and thermal Energies -1501.047797 Eh
Sum of electronic and thermal Enthalpies -1501.046853 Eh
Sum of electronic and thermal Free Energies -1501.144361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5813 1.7761 -1.1083 6.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8570 -182.4525 -172.8399 4.2750 14.6355 -9.2189

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