GENERAL INFO

Title: 000007589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4275
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: -656.486903317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.7368 0.0078 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9275 -106.5225 -91.8656 0.0189 -2.0626 -0.1660

JOB |

Energies

Energy Value Units
SCF Done: -656.486904373 Eh
Zero-point correction 0.352458 Eh
Thermal correction to Energy 0.371363 Eh
Thermal correction to Enthalpy 0.372307 Eh
Thermal correction to Gibbs Free Energy 0.305015 Eh
Sum of electronic and zero-point Energies -656.134447 Eh
Sum of electronic and thermal Energies -656.115542 Eh
Sum of electronic and thermal Enthalpies -656.114598 Eh
Sum of electronic and thermal Free Energies -656.181889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.7368 0.0034 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9315 -106.4819 -91.8598 0.0224 2.0715 0.0557

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