GENERAL INFO

Title: 000056135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2
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: -503.043886467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 0.6785 -0.3714 0.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1718 -77.5191 -76.5797 -4.7254 -2.9025 0.2781

JOB |

Energies

Energy Value Units
SCF Done: -503.043889380 Eh
Zero-point correction 0.311218 Eh
Thermal correction to Energy 0.325322 Eh
Thermal correction to Enthalpy 0.326267 Eh
Thermal correction to Gibbs Free Energy 0.269406 Eh
Sum of electronic and zero-point Energies -502.732671 Eh
Sum of electronic and thermal Energies -502.718567 Eh
Sum of electronic and thermal Enthalpies -502.717623 Eh
Sum of electronic and thermal Free Energies -502.774483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 0.6741 0.3787 0.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2203 -77.5217 -76.5764 4.7276 -2.8811 -0.3271

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