GENERAL INFO

Title: 000066908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39029
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: -519.036894347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 -0.5349 -0.4487 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0086 -73.4030 -79.5161 2.4960 5.2440 -0.6992

JOB |

Energies

Energy Value Units
SCF Done: -519.036878541 Eh
Zero-point correction 0.297412 Eh
Thermal correction to Energy 0.310555 Eh
Thermal correction to Enthalpy 0.311499 Eh
Thermal correction to Gibbs Free Energy 0.258389 Eh
Sum of electronic and zero-point Energies -518.739466 Eh
Sum of electronic and thermal Energies -518.726324 Eh
Sum of electronic and thermal Enthalpies -518.725380 Eh
Sum of electronic and thermal Free Energies -518.778490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 0.4978 0.5032 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6965 -73.3662 -79.8935 -2.0473 -5.3157 -0.2790

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