GENERAL INFO

Title: 000207404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123587
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: -576.985002080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 0.9459 0.3872 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7579 -80.3998 -81.3550 9.7789 -2.3791 -0.7891

JOB |

Energies

Energy Value Units
SCF Done: -576.984967647 Eh
Zero-point correction 0.291897 Eh
Thermal correction to Energy 0.306065 Eh
Thermal correction to Enthalpy 0.307009 Eh
Thermal correction to Gibbs Free Energy 0.250036 Eh
Sum of electronic and zero-point Energies -576.693070 Eh
Sum of electronic and thermal Energies -576.678903 Eh
Sum of electronic and thermal Enthalpies -576.677959 Eh
Sum of electronic and thermal Free Energies -576.734932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 -0.9394 0.4046 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5396 -80.6309 -81.3775 9.7763 2.2314 0.8192

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