GENERAL INFO

Title: 000251794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N3
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: -557.096148581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8955 -0.7805 2.4023 5.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0325 -79.6106 -85.8653 3.6419 -13.7566 -1.6870

JOB |

Energies

Energy Value Units
SCF Done: -557.096138066 Eh
Zero-point correction 0.300661 Eh
Thermal correction to Energy 0.317391 Eh
Thermal correction to Enthalpy 0.318335 Eh
Thermal correction to Gibbs Free Energy 0.253559 Eh
Sum of electronic and zero-point Energies -556.795478 Eh
Sum of electronic and thermal Energies -556.778747 Eh
Sum of electronic and thermal Enthalpies -556.777803 Eh
Sum of electronic and thermal Free Energies -556.842579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0383 -1.6979 -1.4428 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6591 -78.5496 -85.4277 -8.9144 -9.4585 -2.3587

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