GENERAL INFO

Title: 000241037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O2
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: -574.873686673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7656 -1.6267 2.8051 3.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9571 -72.4581 -75.3812 6.7303 -15.6815 -2.5046

JOB |

Energies

Energy Value Units
SCF Done: -574.873607469 Eh
Zero-point correction 0.259771 Eh
Thermal correction to Energy 0.275102 Eh
Thermal correction to Enthalpy 0.276046 Eh
Thermal correction to Gibbs Free Energy 0.216467 Eh
Sum of electronic and zero-point Energies -574.613837 Eh
Sum of electronic and thermal Energies -574.598506 Eh
Sum of electronic and thermal Enthalpies -574.597561 Eh
Sum of electronic and thermal Free Energies -574.657141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 3.0707 1.0754 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4810 -75.0240 -73.3311 -16.7247 -3.7280 3.0035

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