GENERAL INFO

Title: 000040662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.601921611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 -3.3760 -1.3948 5.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1785 -70.7216 -70.5596 -8.9086 -1.7429 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -578.601924825 Eh
Zero-point correction 0.327161 Eh
Thermal correction to Energy 0.343759 Eh
Thermal correction to Enthalpy 0.344703 Eh
Thermal correction to Gibbs Free Energy 0.283258 Eh
Sum of electronic and zero-point Energies -578.274764 Eh
Sum of electronic and thermal Energies -578.258166 Eh
Sum of electronic and thermal Enthalpies -578.257222 Eh
Sum of electronic and thermal Free Energies -578.318667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3171 -3.2781 -1.1508 5.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3734 -70.8158 -70.2794 -9.6440 -2.2934 0.4761

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