GENERAL INFO

Title: 000017857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11427
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: -503.055775307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 0.9856 1.7021 1.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7828 -82.9644 -76.7939 -0.4311 -3.0827 -1.0509

JOB |

Energies

Energy Value Units
SCF Done: -503.055751680 Eh
Zero-point correction 0.309187 Eh
Thermal correction to Energy 0.323699 Eh
Thermal correction to Enthalpy 0.324643 Eh
Thermal correction to Gibbs Free Energy 0.270459 Eh
Sum of electronic and zero-point Energies -502.746565 Eh
Sum of electronic and thermal Energies -502.732053 Eh
Sum of electronic and thermal Enthalpies -502.731108 Eh
Sum of electronic and thermal Free Energies -502.785292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 -0.9756 -1.7061 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6386 -83.0231 -76.9842 0.2111 2.8768 -1.1938

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