GENERAL INFO

Title: 000200305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120237
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: -792.867766559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 0.6440 -0.8855 1.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7736 -122.3147 -115.0997 -5.8960 -1.0095 1.4468

JOB |

Energies

Energy Value Units
SCF Done: -792.867772778 Eh
Zero-point correction 0.402880 Eh
Thermal correction to Energy 0.423725 Eh
Thermal correction to Enthalpy 0.424669 Eh
Thermal correction to Gibbs Free Energy 0.353561 Eh
Sum of electronic and zero-point Energies -792.464892 Eh
Sum of electronic and thermal Energies -792.444048 Eh
Sum of electronic and thermal Enthalpies -792.443104 Eh
Sum of electronic and thermal Free Energies -792.514212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 0.6378 0.9429 1.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4127 -122.4521 -115.1649 5.3826 -1.2521 -1.8496

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