GENERAL INFO

Title: 000180884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 2 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: -850.561513790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6511 4.7177 0.0337 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9351 -127.5796 -123.7391 -40.4525 -0.0244 0.2170

JOB |

Energies

Energy Value Units
SCF Done: -850.561515901 Eh
Zero-point correction 0.461378 Eh
Thermal correction to Energy 0.487223 Eh
Thermal correction to Enthalpy 0.488167 Eh
Thermal correction to Gibbs Free Energy 0.399696 Eh
Sum of electronic and zero-point Energies -850.100138 Eh
Sum of electronic and thermal Energies -850.074293 Eh
Sum of electronic and thermal Enthalpies -850.073349 Eh
Sum of electronic and thermal Free Energies -850.161820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6510 -4.7180 -0.0063 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2241 -127.6291 -123.7423 42.1473 0.0487 0.0100

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