GENERAL INFO

Title: 000077680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.241467102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0245 -1.5143 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9480 -80.1126 -78.5746 -1.3444 0.0226 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -504.241454999 Eh
Zero-point correction 0.327684 Eh
Thermal correction to Energy 0.344320 Eh
Thermal correction to Enthalpy 0.345264 Eh
Thermal correction to Gibbs Free Energy 0.283781 Eh
Sum of electronic and zero-point Energies -503.913771 Eh
Sum of electronic and thermal Energies -503.897135 Eh
Sum of electronic and thermal Enthalpies -503.896191 Eh
Sum of electronic and thermal Free Energies -503.957674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0014 -1.5147 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8792 -80.1808 -78.6713 -1.2061 -0.0007 -0.0012

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