GENERAL INFO

Title: 000291782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35NO
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: -797.666250973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 -1.1057 -0.2721 1.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8857 -123.0821 -115.7178 -8.2875 -0.1646 1.5520

JOB |

Energies

Energy Value Units
SCF Done: -797.666198757 Eh
Zero-point correction 0.492720 Eh
Thermal correction to Energy 0.515670 Eh
Thermal correction to Enthalpy 0.516614 Eh
Thermal correction to Gibbs Free Energy 0.436683 Eh
Sum of electronic and zero-point Energies -797.173479 Eh
Sum of electronic and thermal Energies -797.150529 Eh
Sum of electronic and thermal Enthalpies -797.149584 Eh
Sum of electronic and thermal Free Energies -797.229516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0462 1.0655 -0.4055 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0348 -123.3876 -115.4321 -8.3464 1.1206 -0.6135

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