GENERAL INFO

Title: 000226625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N3O
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: -594.247969852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0179 -2.8079 1.1489 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8953 -83.5811 -81.0701 9.6992 -0.4680 4.6113

JOB |

Energies

Energy Value Units
SCF Done: -594.247956701 Eh
Zero-point correction 0.300015 Eh
Thermal correction to Energy 0.316875 Eh
Thermal correction to Enthalpy 0.317819 Eh
Thermal correction to Gibbs Free Energy 0.253319 Eh
Sum of electronic and zero-point Energies -593.947941 Eh
Sum of electronic and thermal Energies -593.931082 Eh
Sum of electronic and thermal Enthalpies -593.930137 Eh
Sum of electronic and thermal Free Energies -593.994638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1068 -2.5513 1.4022 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7769 -81.9628 -82.2803 9.6764 -1.9176 4.6470

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