GENERAL INFO

Title: 000226844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2O2
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: -615.270914579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.0259 0.0311 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4836 -74.8934 -87.3217 -0.0464 2.3119 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -615.270917247 Eh
Zero-point correction 0.308482 Eh
Thermal correction to Energy 0.326038 Eh
Thermal correction to Enthalpy 0.326982 Eh
Thermal correction to Gibbs Free Energy 0.262792 Eh
Sum of electronic and zero-point Energies -614.962435 Eh
Sum of electronic and thermal Energies -614.944880 Eh
Sum of electronic and thermal Enthalpies -614.943935 Eh
Sum of electronic and thermal Free Energies -615.008125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -2.0259 0.0056 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6629 -75.0263 -87.1458 -0.0169 -2.5900 -0.0063

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