GENERAL INFO

Title: 000077836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -811.107761241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -0.1910 0.1491 0.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3490 -115.5353 -127.5800 0.1065 4.4209 -0.3982

JOB |

Energies

Energy Value Units
SCF Done: -811.107762601 Eh
Zero-point correction 0.426842 Eh
Thermal correction to Energy 0.446380 Eh
Thermal correction to Enthalpy 0.447324 Eh
Thermal correction to Gibbs Free Energy 0.377479 Eh
Sum of electronic and zero-point Energies -810.680920 Eh
Sum of electronic and thermal Energies -810.661382 Eh
Sum of electronic and thermal Enthalpies -810.660438 Eh
Sum of electronic and thermal Free Energies -810.730283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 0.1900 0.1503 0.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3585 -115.5268 -127.5620 0.1276 -4.4458 0.4842

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