GENERAL INFO

Title: 000079885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 2 O 1
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: -540.110872898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4718 0.0077 0.5221 0.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1408 -76.0483 -76.0123 0.1327 1.7747 -1.3252

JOB |

Energies

Energy Value Units
SCF Done: -540.110867838 Eh
Zero-point correction 0.302425 Eh
Thermal correction to Energy 0.318204 Eh
Thermal correction to Enthalpy 0.319148 Eh
Thermal correction to Gibbs Free Energy 0.261385 Eh
Sum of electronic and zero-point Energies -539.808443 Eh
Sum of electronic and thermal Energies -539.792664 Eh
Sum of electronic and thermal Enthalpies -539.791720 Eh
Sum of electronic and thermal Free Energies -539.849483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4837 0.0751 -0.5053 0.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0283 -75.4061 -76.6957 0.3745 -1.9266 -0.8744

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