GENERAL INFO

Title: 000279667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.175974786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 -2.7260 2.4615 3.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1405 -89.3745 -81.8233 -6.2478 2.7082 3.1355

JOB |

Energies

Energy Value Units
SCF Done: -578.175863197 Eh
Zero-point correction 0.315389 Eh
Thermal correction to Energy 0.329952 Eh
Thermal correction to Enthalpy 0.330897 Eh
Thermal correction to Gibbs Free Energy 0.274049 Eh
Sum of electronic and zero-point Energies -577.860474 Eh
Sum of electronic and thermal Energies -577.845911 Eh
Sum of electronic and thermal Enthalpies -577.844967 Eh
Sum of electronic and thermal Free Energies -577.901814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 -2.1672 2.9558 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3663 -87.6672 -83.3984 -5.7753 3.8353 4.3351

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