GENERAL INFO

Title: 000000496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 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: -594.245826722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7696 1.5479 -1.7694 5.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5480 -74.3859 -81.2402 2.3150 -5.8251 4.3946

JOB |

Energies

Energy Value Units
SCF Done: -594.245803820 Eh
Zero-point correction 0.301863 Eh
Thermal correction to Energy 0.318766 Eh
Thermal correction to Enthalpy 0.319710 Eh
Thermal correction to Gibbs Free Energy 0.254383 Eh
Sum of electronic and zero-point Energies -593.943941 Eh
Sum of electronic and thermal Energies -593.927038 Eh
Sum of electronic and thermal Enthalpies -593.926094 Eh
Sum of electronic and thermal Free Energies -593.991421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 -2.0400 1.4515 5.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5324 -75.1397 -80.4210 -0.3165 6.4817 4.7165

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