GENERAL INFO

Title: 000278539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2
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: -504.217089972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 1.1790 -0.1829 1.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0080 -78.2840 -80.3788 0.5674 -1.0820 1.2365

JOB |

Energies

Energy Value Units
SCF Done: -504.216990997 Eh
Zero-point correction 0.328392 Eh
Thermal correction to Energy 0.345230 Eh
Thermal correction to Enthalpy 0.346174 Eh
Thermal correction to Gibbs Free Energy 0.282260 Eh
Sum of electronic and zero-point Energies -503.888599 Eh
Sum of electronic and thermal Energies -503.871761 Eh
Sum of electronic and thermal Enthalpies -503.870817 Eh
Sum of electronic and thermal Free Energies -503.934731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0576 0.6052 1.0736 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7414 -81.0178 -77.5574 -0.5425 0.0590 -0.2699

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