GENERAL INFO

Title: 000066930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39007
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: -441.732584357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 -0.8513 0.0267 0.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7856 -64.8347 -64.9479 -2.8243 5.7855 -2.7335

JOB |

Energies

Energy Value Units
SCF Done: -441.732598482 Eh
Zero-point correction 0.262315 Eh
Thermal correction to Energy 0.276145 Eh
Thermal correction to Enthalpy 0.277090 Eh
Thermal correction to Gibbs Free Energy 0.220878 Eh
Sum of electronic and zero-point Energies -441.470283 Eh
Sum of electronic and thermal Energies -441.456453 Eh
Sum of electronic and thermal Enthalpies -441.455509 Eh
Sum of electronic and thermal Free Energies -441.511721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 0.7795 -0.3408 0.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5822 -62.9447 -67.1425 -4.9875 -3.9549 1.6229

Report data Creative Commons License
This HTML file Creative Commons License