GENERAL INFO

Title: 000009485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6031
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: -519.093483784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9479 0.1403 2.0710 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5670 -70.3272 -78.6138 -4.9318 1.1491 -5.1988

JOB |

Energies

Energy Value Units
SCF Done: -519.093483364 Eh
Zero-point correction 0.295280 Eh
Thermal correction to Energy 0.311113 Eh
Thermal correction to Enthalpy 0.312057 Eh
Thermal correction to Gibbs Free Energy 0.252573 Eh
Sum of electronic and zero-point Energies -518.798203 Eh
Sum of electronic and thermal Energies -518.782371 Eh
Sum of electronic and thermal Enthalpies -518.781427 Eh
Sum of electronic and thermal Free Energies -518.840910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0571 -0.0924 1.9085 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3916 -70.0539 -79.2503 -5.2708 -0.7831 4.5895

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