GENERAL INFO

Title: 000107242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 1
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: -577.015987792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9151 3.0930 -0.3044 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6544 -80.9742 -81.5788 -7.9700 -3.3287 -1.1077

JOB |

Energies

Energy Value Units
SCF Done: -577.015979899 Eh
Zero-point correction 0.290999 Eh
Thermal correction to Energy 0.305911 Eh
Thermal correction to Enthalpy 0.306855 Eh
Thermal correction to Gibbs Free Energy 0.249907 Eh
Sum of electronic and zero-point Energies -576.724981 Eh
Sum of electronic and thermal Energies -576.710069 Eh
Sum of electronic and thermal Enthalpies -576.709125 Eh
Sum of electronic and thermal Free Energies -576.766073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8699 -3.1425 -0.2086 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5280 -81.2403 -81.6315 -7.9812 3.6157 1.1781

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