GENERAL INFO

Title: 000115374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 6 O 2
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: -1256.28000445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9373 -2.1249 -1.2065 6.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6712 -165.9393 -163.5802 8.8162 0.4088 2.6535

JOB |

Energies

Energy Value Units
SCF Done: -1256.27994040 Eh
Zero-point correction 0.462754 Eh
Thermal correction to Energy 0.490898 Eh
Thermal correction to Enthalpy 0.491842 Eh
Thermal correction to Gibbs Free Energy 0.400959 Eh
Sum of electronic and zero-point Energies -1255.817187 Eh
Sum of electronic and thermal Energies -1255.789043 Eh
Sum of electronic and thermal Enthalpies -1255.788098 Eh
Sum of electronic and thermal Free Energies -1255.878982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9436 2.3461 -0.6341 6.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5761 -161.8108 -167.5993 -5.9027 6.7368 1.6100

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