GENERAL INFO

Title: 000024512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -519.037717775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0117 2.3396 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8277 -70.8281 -81.4893 -0.0014 -0.0242 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -519.037740836 Eh
Zero-point correction 0.296395 Eh
Thermal correction to Energy 0.310748 Eh
Thermal correction to Enthalpy 0.311692 Eh
Thermal correction to Gibbs Free Energy 0.255427 Eh
Sum of electronic and zero-point Energies -518.741346 Eh
Sum of electronic and thermal Energies -518.726993 Eh
Sum of electronic and thermal Enthalpies -518.726048 Eh
Sum of electronic and thermal Free Energies -518.782314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0085 2.3395 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8283 -70.8262 -81.7109 -0.0010 -0.0244 -0.0191

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