GENERAL INFO

Title: 000106604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 2 O 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: -690.373455284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 1.7854 -1.4603 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6780 -84.7500 -87.5750 -12.6664 6.1738 -1.7512

JOB |

Energies

Energy Value Units
SCF Done: -690.373449914 Eh
Zero-point correction 0.313379 Eh
Thermal correction to Energy 0.331269 Eh
Thermal correction to Enthalpy 0.332213 Eh
Thermal correction to Gibbs Free Energy 0.265359 Eh
Sum of electronic and zero-point Energies -690.060070 Eh
Sum of electronic and thermal Energies -690.042181 Eh
Sum of electronic and thermal Enthalpies -690.041237 Eh
Sum of electronic and thermal Free Energies -690.108091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 1.7521 -1.5567 2.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7894 -85.7632 -87.4570 -12.3979 6.9151 -1.6143

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