GENERAL INFO

Title: 000234755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.025546928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2665 -2.6322 -1.9346 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5745 -96.8915 -88.2528 1.2833 0.1645 9.9009

JOB |

Energies

Energy Value Units
SCF Done: -651.025551007 Eh
Zero-point correction 0.272836 Eh
Thermal correction to Energy 0.288755 Eh
Thermal correction to Enthalpy 0.289699 Eh
Thermal correction to Gibbs Free Energy 0.228964 Eh
Sum of electronic and zero-point Energies -650.752715 Eh
Sum of electronic and thermal Energies -650.736796 Eh
Sum of electronic and thermal Enthalpies -650.735852 Eh
Sum of electronic and thermal Free Energies -650.796587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2499 -2.6707 -1.8833 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5719 -96.5162 -88.7896 1.3192 0.1864 9.9537

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