GENERAL INFO

Title: 000064263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -909.678822253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2462 2.2234 -1.3790 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8989 -139.7612 -129.7937 6.1439 -1.5298 5.3294

JOB |

Energies

Energy Value Units
SCF Done: -909.678659327 Eh
Zero-point correction 0.484825 Eh
Thermal correction to Energy 0.505928 Eh
Thermal correction to Enthalpy 0.506872 Eh
Thermal correction to Gibbs Free Energy 0.434438 Eh
Sum of electronic and zero-point Energies -909.193835 Eh
Sum of electronic and thermal Energies -909.172731 Eh
Sum of electronic and thermal Enthalpies -909.171787 Eh
Sum of electronic and thermal Free Energies -909.244221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -2.1860 -1.4503 2.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5314 -139.6615 -130.2063 5.2854 1.0992 -5.8357

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