GENERAL INFO

Title: 000228366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3
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: -631.992895759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 0.7533 1.0108 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0899 -88.1291 -92.1093 -0.7874 4.9710 0.4182

JOB |

Energies

Energy Value Units
SCF Done: -631.992899012 Eh
Zero-point correction 0.294556 Eh
Thermal correction to Energy 0.308957 Eh
Thermal correction to Enthalpy 0.309902 Eh
Thermal correction to Gibbs Free Energy 0.252382 Eh
Sum of electronic and zero-point Energies -631.698343 Eh
Sum of electronic and thermal Energies -631.683942 Eh
Sum of electronic and thermal Enthalpies -631.682997 Eh
Sum of electronic and thermal Free Energies -631.740517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9002 0.8980 0.9592 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9446 -88.1199 -91.6667 -0.1817 5.3144 -0.0362

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