GENERAL INFO

Title: 000041490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 2
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: -574.785079483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 3.0035 0.5313 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9843 -88.1752 -74.7117 -2.9076 -5.4879 -4.2063

JOB |

Energies

Energy Value Units
SCF Done: -574.785083133 Eh
Zero-point correction 0.258927 Eh
Thermal correction to Energy 0.274121 Eh
Thermal correction to Enthalpy 0.275065 Eh
Thermal correction to Gibbs Free Energy 0.215385 Eh
Sum of electronic and zero-point Energies -574.526157 Eh
Sum of electronic and thermal Energies -574.510962 Eh
Sum of electronic and thermal Enthalpies -574.510018 Eh
Sum of electronic and thermal Free Energies -574.569698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 -2.7407 -1.3561 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7987 -84.7807 -78.3540 0.6379 5.7517 -7.4792

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