GENERAL INFO

Title: 000297262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2
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: -660.034315726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.5774 0.4879 0.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7698 -101.5798 -101.3925 0.1112 2.1386 1.7231

JOB |

Energies

Energy Value Units
SCF Done: -660.034321846 Eh
Zero-point correction 0.421170 Eh
Thermal correction to Energy 0.440929 Eh
Thermal correction to Enthalpy 0.441873 Eh
Thermal correction to Gibbs Free Energy 0.371795 Eh
Sum of electronic and zero-point Energies -659.613151 Eh
Sum of electronic and thermal Energies -659.593393 Eh
Sum of electronic and thermal Enthalpies -659.592449 Eh
Sum of electronic and thermal Free Energies -659.662527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 0.5676 0.4985 0.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -101.5157 -101.4685 0.1137 -2.1683 -1.7313

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