GENERAL INFO

Title: 000221420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132860
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: -797.693191083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2623 4.0385 1.1564 4.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2209 -144.9952 -122.5308 8.9789 -1.8198 -5.1031

JOB |

Energies

Energy Value Units
SCF Done: -797.693188041 Eh
Zero-point correction 0.491048 Eh
Thermal correction to Energy 0.516520 Eh
Thermal correction to Enthalpy 0.517465 Eh
Thermal correction to Gibbs Free Energy 0.430177 Eh
Sum of electronic and zero-point Energies -797.202140 Eh
Sum of electronic and thermal Energies -797.176668 Eh
Sum of electronic and thermal Enthalpies -797.175723 Eh
Sum of electronic and thermal Free Energies -797.263011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 -4.0076 1.2531 4.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2414 -145.1214 -122.8011 9.1573 1.5864 5.7242

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