GENERAL INFO

Title: 000070219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 4 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: -762.708827320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.0124 0.0192 0.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5438 -97.7480 -100.6988 -18.1846 -12.2400 -5.3073

JOB |

Energies

Energy Value Units
SCF Done: -762.708857194 Eh
Zero-point correction 0.327734 Eh
Thermal correction to Energy 0.348245 Eh
Thermal correction to Enthalpy 0.349189 Eh
Thermal correction to Gibbs Free Energy 0.274020 Eh
Sum of electronic and zero-point Energies -762.381123 Eh
Sum of electronic and thermal Energies -762.360612 Eh
Sum of electronic and thermal Enthalpies -762.359668 Eh
Sum of electronic and thermal Free Energies -762.434837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.0020 0.0226 0.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5895 -103.8264 -95.5745 -22.0589 -1.9081 -3.5775

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