GENERAL INFO

Title: 000094599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 2 O 2
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: -928.049020544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 3.0809 4.8298 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6511 -154.3240 -135.7318 11.0226 18.3584 1.8046

JOB |

Energies

Energy Value Units
SCF Done: -928.049009143 Eh
Zero-point correction 0.511576 Eh
Thermal correction to Energy 0.538792 Eh
Thermal correction to Enthalpy 0.539736 Eh
Thermal correction to Gibbs Free Energy 0.449278 Eh
Sum of electronic and zero-point Energies -927.537433 Eh
Sum of electronic and thermal Energies -927.510217 Eh
Sum of electronic and thermal Enthalpies -927.509273 Eh
Sum of electronic and thermal Free Energies -927.599732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8279 -3.2565 -4.7236 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0100 -153.7986 -136.4855 -11.8970 -18.4787 2.5681

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