GENERAL INFO

Title: 000036734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1
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: -792.870515710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 -0.3481 1.3347 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4814 -111.6965 -115.6562 2.9850 1.3070 1.6881

JOB |

Energies

Energy Value Units
SCF Done: -792.870476177 Eh
Zero-point correction 0.404926 Eh
Thermal correction to Energy 0.424595 Eh
Thermal correction to Enthalpy 0.425540 Eh
Thermal correction to Gibbs Free Energy 0.357048 Eh
Sum of electronic and zero-point Energies -792.465550 Eh
Sum of electronic and thermal Energies -792.445881 Eh
Sum of electronic and thermal Enthalpies -792.444937 Eh
Sum of electronic and thermal Free Energies -792.513428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 -0.7185 -1.3505 1.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6134 -114.6589 -115.7779 0.3523 -1.9434 -0.0305

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