GENERAL INFO

Title: 000001102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1117
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: -441.760005733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2373 2.1714 -1.9467 3.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6837 -65.1470 -62.6000 3.8667 6.6719 3.9154

JOB |

Energies

Energy Value Units
SCF Done: -441.759957837 Eh
Zero-point correction 0.263628 Eh
Thermal correction to Energy 0.277720 Eh
Thermal correction to Enthalpy 0.278664 Eh
Thermal correction to Gibbs Free Energy 0.221446 Eh
Sum of electronic and zero-point Energies -441.496330 Eh
Sum of electronic and thermal Energies -441.482238 Eh
Sum of electronic and thermal Enthalpies -441.481294 Eh
Sum of electronic and thermal Free Energies -441.538512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 2.0283 2.0919 3.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5899 -64.7170 -63.4093 -4.4604 6.3568 -4.1220

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