GENERAL INFO

Title: 000115146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 2
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: -614.061191447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0117 2.3048 2.8392 10.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2487 -83.7878 -84.5762 2.1105 -0.3215 -0.6264

JOB |

Energies

Energy Value Units
SCF Done: -614.061224954 Eh
Zero-point correction 0.291505 Eh
Thermal correction to Energy 0.306483 Eh
Thermal correction to Enthalpy 0.307428 Eh
Thermal correction to Gibbs Free Energy 0.250866 Eh
Sum of electronic and zero-point Energies -613.769720 Eh
Sum of electronic and thermal Energies -613.754742 Eh
Sum of electronic and thermal Enthalpies -613.753797 Eh
Sum of electronic and thermal Free Energies -613.810359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9278 3.8455 -0.5087 10.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0599 -84.3440 -83.4014 -0.2908 -1.2389 0.0826

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