GENERAL INFO

Title: 000285840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N3
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: -517.841967272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6109 2.3805 0.3749 2.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1580 -70.3702 -77.6570 -0.9545 -1.8384 1.4767

JOB |

Energies

Energy Value Units
SCF Done: -517.841955665 Eh
Zero-point correction 0.271494 Eh
Thermal correction to Energy 0.286549 Eh
Thermal correction to Enthalpy 0.287493 Eh
Thermal correction to Gibbs Free Energy 0.229244 Eh
Sum of electronic and zero-point Energies -517.570461 Eh
Sum of electronic and thermal Energies -517.555407 Eh
Sum of electronic and thermal Enthalpies -517.554463 Eh
Sum of electronic and thermal Free Energies -517.612712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 2.7344 -0.3543 2.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5694 -70.8423 -77.9173 1.1009 -1.5455 -0.8333

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