GENERAL INFO

Title: 000005015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4028
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: -792.929299280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 1.6838 3.2414 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8191 -122.3452 -115.1329 0.3585 0.3462 -7.6447

JOB |

Energies

Energy Value Units
SCF Done: -792.929273460 Eh
Zero-point correction 0.401976 Eh
Thermal correction to Energy 0.423620 Eh
Thermal correction to Enthalpy 0.424564 Eh
Thermal correction to Gibbs Free Energy 0.351762 Eh
Sum of electronic and zero-point Energies -792.527297 Eh
Sum of electronic and thermal Energies -792.505653 Eh
Sum of electronic and thermal Enthalpies -792.504709 Eh
Sum of electronic and thermal Free Energies -792.577512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7700 3.2581 1.6184 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1508 -115.2391 -122.0443 -1.1538 -0.9250 -7.7012

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