GENERAL INFO

Title: 000193775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 7 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: -1385.49366657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0606 -3.2902 2.9720 4.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5377 -188.4266 -181.3220 0.0687 -5.2980 3.8118

JOB |

Energies

Energy Value Units
SCF Done: -1385.49366100 Eh
Zero-point correction 0.462192 Eh
Thermal correction to Energy 0.491715 Eh
Thermal correction to Enthalpy 0.492659 Eh
Thermal correction to Gibbs Free Energy 0.399648 Eh
Sum of electronic and zero-point Energies -1385.031469 Eh
Sum of electronic and thermal Energies -1385.001946 Eh
Sum of electronic and thermal Enthalpies -1385.001002 Eh
Sum of electronic and thermal Free Energies -1385.094013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6711 3.3810 2.3104 4.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0422 -188.6662 -179.8890 -4.6087 5.3954 -3.0309

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