GENERAL INFO

Title: 000104430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83087
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: -499.710435258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5779 2.3869 -0.6707 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7316 -68.2598 -69.0649 -7.6198 2.2255 1.7076

JOB |

Energies

Energy Value Units
SCF Done: -499.710413642 Eh
Zero-point correction 0.256865 Eh
Thermal correction to Energy 0.270669 Eh
Thermal correction to Enthalpy 0.271613 Eh
Thermal correction to Gibbs Free Energy 0.215228 Eh
Sum of electronic and zero-point Energies -499.453549 Eh
Sum of electronic and thermal Energies -499.439745 Eh
Sum of electronic and thermal Enthalpies -499.438800 Eh
Sum of electronic and thermal Free Energies -499.495186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4551 2.6911 0.1205 5.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3928 -69.7694 -68.3021 8.2527 0.0899 -1.4569

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