GENERAL INFO

Title: 000125705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 6 O 5
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: -1518.65093767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 2.4010 -5.3724 5.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6616 -173.8401 -183.1291 -1.6236 -14.5614 3.3189

JOB |

Energies

Energy Value Units
SCF Done: -1518.65096812 Eh
Zero-point correction 0.461393 Eh
Thermal correction to Energy 0.492698 Eh
Thermal correction to Enthalpy 0.493643 Eh
Thermal correction to Gibbs Free Energy 0.391880 Eh
Sum of electronic and zero-point Energies -1518.189575 Eh
Sum of electronic and thermal Energies -1518.158270 Eh
Sum of electronic and thermal Enthalpies -1518.157325 Eh
Sum of electronic and thermal Free Energies -1518.259088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6195 -2.5687 5.2931 5.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0691 -173.8767 -183.4139 1.3982 14.1993 2.8699

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