GENERAL INFO

Title: 000193156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116183
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: -441.732694686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4323 0.2639 -1.2139 1.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3296 -60.8544 -67.7338 1.7881 2.6861 -2.2297

JOB |

Energies

Energy Value Units
SCF Done: -441.732656853 Eh
Zero-point correction 0.261828 Eh
Thermal correction to Energy 0.275633 Eh
Thermal correction to Enthalpy 0.276577 Eh
Thermal correction to Gibbs Free Energy 0.220884 Eh
Sum of electronic and zero-point Energies -441.470829 Eh
Sum of electronic and thermal Energies -441.457024 Eh
Sum of electronic and thermal Enthalpies -441.456080 Eh
Sum of electronic and thermal Free Energies -441.511773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 -0.4496 -1.1541 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1430 -60.4364 -68.3903 1.3247 -2.7157 1.2146

Report data Creative Commons License
This HTML file Creative Commons License