GENERAL INFO

Title: 000047678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -656.476166776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 1.1960 0.5835 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0680 -96.6096 -99.7482 8.3458 -1.9560 2.5714

JOB |

Energies

Energy Value Units
SCF Done: -656.476167756 Eh
Zero-point correction 0.355785 Eh
Thermal correction to Energy 0.373515 Eh
Thermal correction to Enthalpy 0.374459 Eh
Thermal correction to Gibbs Free Energy 0.308615 Eh
Sum of electronic and zero-point Energies -656.120383 Eh
Sum of electronic and thermal Energies -656.102653 Eh
Sum of electronic and thermal Enthalpies -656.101708 Eh
Sum of electronic and thermal Free Energies -656.167553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5530 -1.1683 0.6176 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4860 -96.5737 -99.6065 8.6412 1.5891 -2.6775

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