GENERAL INFO

Title: 000030075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 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: -906.064658379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 -1.3276 -0.0850 1.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5292 -117.8258 -129.5396 -4.5573 -4.3259 1.8898

JOB |

Energies

Energy Value Units
SCF Done: -906.064635886 Eh
Zero-point correction 0.413819 Eh
Thermal correction to Energy 0.435821 Eh
Thermal correction to Enthalpy 0.436765 Eh
Thermal correction to Gibbs Free Energy 0.362822 Eh
Sum of electronic and zero-point Energies -905.650817 Eh
Sum of electronic and thermal Energies -905.628815 Eh
Sum of electronic and thermal Enthalpies -905.627871 Eh
Sum of electronic and thermal Free Energies -905.701814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 1.3290 0.0903 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0689 -117.3804 -129.4652 3.7677 4.2223 2.1936

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