GENERAL INFO

Title: 000291895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O
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: -460.495619798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5829 -0.0531 3.9355 4.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8282 -61.6518 -60.6056 2.7156 -9.7913 -5.6026

JOB |

Energies

Energy Value Units
SCF Done: -460.495625344 Eh
Zero-point correction 0.228752 Eh
Thermal correction to Energy 0.241786 Eh
Thermal correction to Enthalpy 0.242730 Eh
Thermal correction to Gibbs Free Energy 0.188681 Eh
Sum of electronic and zero-point Energies -460.266874 Eh
Sum of electronic and thermal Energies -460.253839 Eh
Sum of electronic and thermal Enthalpies -460.252895 Eh
Sum of electronic and thermal Free Energies -460.306945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -0.0940 -3.9979 4.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3127 -61.2873 -62.1825 -3.0696 -10.0779 5.7479

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