GENERAL INFO

Title: 000130666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 6 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: -1593.77635719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7095 -4.5822 10.9841 14.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5993 -187.3397 -200.6274 9.3909 -27.3313 16.7958

JOB |

Energies

Energy Value Units
SCF Done: -1593.77638758 Eh
Zero-point correction 0.464565 Eh
Thermal correction to Energy 0.497379 Eh
Thermal correction to Enthalpy 0.498324 Eh
Thermal correction to Gibbs Free Energy 0.393091 Eh
Sum of electronic and zero-point Energies -1593.311823 Eh
Sum of electronic and thermal Energies -1593.279008 Eh
Sum of electronic and thermal Enthalpies -1593.278064 Eh
Sum of electronic and thermal Free Energies -1593.383296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7495 -5.1768 -10.6879 14.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6762 -189.2655 -199.2305 -10.9877 -26.8627 -17.5229

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