GENERAL INFO

Title: 000228175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17N3O
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: -515.744311910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7421 -2.9617 -1.5335 5.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6460 -68.9338 -68.5687 -8.8581 -1.2477 -4.0039

JOB |

Energies

Energy Value Units
SCF Done: -515.744259962 Eh
Zero-point correction 0.244980 Eh
Thermal correction to Energy 0.258285 Eh
Thermal correction to Enthalpy 0.259229 Eh
Thermal correction to Gibbs Free Energy 0.204154 Eh
Sum of electronic and zero-point Energies -515.499280 Eh
Sum of electronic and thermal Energies -515.485975 Eh
Sum of electronic and thermal Enthalpies -515.485031 Eh
Sum of electronic and thermal Free Energies -515.540106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0131 -2.4759 1.7002 5.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4998 -66.7192 -69.1565 8.4045 -2.3122 3.6370

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