GENERAL INFO

Title: 000230544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140717
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: -660.041150878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1533 -0.4096 -0.0869 0.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8298 -98.5141 -100.9101 -4.3035 -1.3237 -1.6333

JOB |

Energies

Energy Value Units
SCF Done: -660.041143715 Eh
Zero-point correction 0.422407 Eh
Thermal correction to Energy 0.441901 Eh
Thermal correction to Enthalpy 0.442845 Eh
Thermal correction to Gibbs Free Energy 0.371494 Eh
Sum of electronic and zero-point Energies -659.618737 Eh
Sum of electronic and thermal Energies -659.599243 Eh
Sum of electronic and thermal Enthalpies -659.598299 Eh
Sum of electronic and thermal Free Energies -659.669650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 -0.4075 -0.0981 0.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8264 -98.3926 -101.0150 -4.2471 -1.4981 -1.5728

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