GENERAL INFO

Title: 000162081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100367
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: -499.722772663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4621 0.3593 2.4535 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7523 -68.4505 -68.8790 12.4787 10.0753 -1.6290

JOB |

Energies

Energy Value Units
SCF Done: -499.722737693 Eh
Zero-point correction 0.256586 Eh
Thermal correction to Energy 0.271211 Eh
Thermal correction to Enthalpy 0.272155 Eh
Thermal correction to Gibbs Free Energy 0.210973 Eh
Sum of electronic and zero-point Energies -499.466151 Eh
Sum of electronic and thermal Energies -499.451527 Eh
Sum of electronic and thermal Enthalpies -499.450582 Eh
Sum of electronic and thermal Free Energies -499.511765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4555 0.7225 2.3817 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8585 -69.3384 -68.6364 13.8312 8.7293 -1.7796

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