GENERAL INFO

Title: 000089254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 6 O 4
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: -1443.41587339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4586 3.6731 2.0599 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7143 -193.7499 -177.1671 -12.3253 22.3686 4.4027

JOB |

Energies

Energy Value Units
SCF Done: -1443.41587008 Eh
Zero-point correction 0.456485 Eh
Thermal correction to Energy 0.485778 Eh
Thermal correction to Enthalpy 0.486722 Eh
Thermal correction to Gibbs Free Energy 0.390866 Eh
Sum of electronic and zero-point Energies -1442.959385 Eh
Sum of electronic and thermal Energies -1442.930092 Eh
Sum of electronic and thermal Enthalpies -1442.929148 Eh
Sum of electronic and thermal Free Energies -1443.025004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8775 2.5274 -2.4022 7.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9581 -191.6700 -177.8617 10.6198 22.7653 0.3894

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