GENERAL INFO

Title: 000193344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116068
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: -574.838647527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6617 -1.4117 -0.1808 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2083 -66.6427 -76.6437 -5.6130 -0.3229 -2.0349

JOB |

Energies

Energy Value Units
SCF Done: -574.838666057 Eh
Zero-point correction 0.259761 Eh
Thermal correction to Energy 0.274962 Eh
Thermal correction to Enthalpy 0.275906 Eh
Thermal correction to Gibbs Free Energy 0.215355 Eh
Sum of electronic and zero-point Energies -574.578905 Eh
Sum of electronic and thermal Energies -574.563704 Eh
Sum of electronic and thermal Enthalpies -574.562760 Eh
Sum of electronic and thermal Free Energies -574.623311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6422 -1.4208 -0.3340 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3720 -66.5922 -76.8228 -5.6635 -0.7843 -2.0716

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