GENERAL INFO

Title: 000080556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -499.701748134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7154 1.7898 -1.5730 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0489 -68.9437 -71.0250 3.2579 -3.0173 2.4161

JOB |

Energies

Energy Value Units
SCF Done: -499.701702073 Eh
Zero-point correction 0.256320 Eh
Thermal correction to Energy 0.270992 Eh
Thermal correction to Enthalpy 0.271937 Eh
Thermal correction to Gibbs Free Energy 0.212085 Eh
Sum of electronic and zero-point Energies -499.445382 Eh
Sum of electronic and thermal Energies -499.430710 Eh
Sum of electronic and thermal Enthalpies -499.429765 Eh
Sum of electronic and thermal Free Energies -499.489617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6834 -2.3235 -0.5688 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9782 -71.8564 -68.4450 4.4690 1.0114 -1.9419

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