GENERAL INFO

Title: 000254287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2
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: -503.038095337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5172 -0.5927 -1.0587 1.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1977 -78.4702 -75.0053 2.0065 0.0636 1.1679

JOB |

Energies

Energy Value Units
SCF Done: -503.038137260 Eh
Zero-point correction 0.310249 Eh
Thermal correction to Energy 0.324220 Eh
Thermal correction to Enthalpy 0.325164 Eh
Thermal correction to Gibbs Free Energy 0.269340 Eh
Sum of electronic and zero-point Energies -502.727889 Eh
Sum of electronic and thermal Energies -502.713918 Eh
Sum of electronic and thermal Enthalpies -502.712973 Eh
Sum of electronic and thermal Free Energies -502.768797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5820 -1.0830 -0.4766 1.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5101 -75.8849 -77.4359 1.8300 -1.3012 1.8308

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