GENERAL INFO

Title: 000079831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3
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: -441.727495131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7866 0.0867 -0.4193 0.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2290 -64.9137 -64.1867 -0.0574 -0.3225 -0.1169

JOB |

Energies

Energy Value Units
SCF Done: -441.727511769 Eh
Zero-point correction 0.259691 Eh
Thermal correction to Energy 0.273719 Eh
Thermal correction to Enthalpy 0.274663 Eh
Thermal correction to Gibbs Free Energy 0.219806 Eh
Sum of electronic and zero-point Energies -441.467821 Eh
Sum of electronic and thermal Energies -441.453793 Eh
Sum of electronic and thermal Enthalpies -441.452848 Eh
Sum of electronic and thermal Free Energies -441.507706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 -0.0703 -0.4029 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2923 -64.9138 -64.1843 -0.0909 0.2984 0.1075

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