GENERAL INFO

Title: 000258055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.174296776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 2.2436 2.1461 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0403 -81.0645 -82.6283 -7.6103 -0.1463 -2.6070

JOB |

Energies

Energy Value Units
SCF Done: -578.174304974 Eh
Zero-point correction 0.314037 Eh
Thermal correction to Energy 0.329542 Eh
Thermal correction to Enthalpy 0.330486 Eh
Thermal correction to Gibbs Free Energy 0.270045 Eh
Sum of electronic and zero-point Energies -577.860268 Eh
Sum of electronic and thermal Energies -577.844763 Eh
Sum of electronic and thermal Enthalpies -577.843819 Eh
Sum of electronic and thermal Free Energies -577.904260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9931 -2.2140 2.1753 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0370 -81.2264 -82.7645 -7.4884 0.0084 2.6067

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