GENERAL INFO

Title: 000027285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 5 O 1
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: -818.992261708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4864 2.6079 -0.3889 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4646 -106.6525 -110.9078 5.7722 -1.2389 -1.1195

JOB |

Energies

Energy Value Units
SCF Done: -818.992276221 Eh
Zero-point correction 0.349713 Eh
Thermal correction to Energy 0.370821 Eh
Thermal correction to Enthalpy 0.371766 Eh
Thermal correction to Gibbs Free Energy 0.298494 Eh
Sum of electronic and zero-point Energies -818.642564 Eh
Sum of electronic and thermal Energies -818.621455 Eh
Sum of electronic and thermal Enthalpies -818.620511 Eh
Sum of electronic and thermal Free Energies -818.693782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5271 -2.5810 0.4108 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6616 -106.6728 -110.8968 -6.0502 1.2726 -1.1367

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