GENERAL INFO

Title: 000033410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 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: -743.870410933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8556 0.0094 0.5491 2.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8303 -88.8567 -105.6951 -0.0233 -0.4500 -0.1658

JOB |

Energies

Energy Value Units
SCF Done: -743.870411821 Eh
Zero-point correction 0.346394 Eh
Thermal correction to Energy 0.364886 Eh
Thermal correction to Enthalpy 0.365830 Eh
Thermal correction to Gibbs Free Energy 0.296869 Eh
Sum of electronic and zero-point Energies -743.524018 Eh
Sum of electronic and thermal Energies -743.505526 Eh
Sum of electronic and thermal Enthalpies -743.504582 Eh
Sum of electronic and thermal Free Energies -743.573543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8547 0.0096 0.5536 2.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2580 -88.8567 -105.7173 -0.0396 -0.5359 -0.1679

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