GENERAL INFO

Title: 000131243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -868.040616648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -0.8759 -0.4948 1.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2535 -110.6573 -126.5262 -6.9894 0.6562 -1.1843

JOB |

Energies

Energy Value Units
SCF Done: -868.040600489 Eh
Zero-point correction 0.405125 Eh
Thermal correction to Energy 0.427928 Eh
Thermal correction to Enthalpy 0.428873 Eh
Thermal correction to Gibbs Free Energy 0.353934 Eh
Sum of electronic and zero-point Energies -867.635476 Eh
Sum of electronic and thermal Energies -867.612672 Eh
Sum of electronic and thermal Enthalpies -867.611728 Eh
Sum of electronic and thermal Free Energies -867.686666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 -0.8112 0.5798 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3087 -110.7223 -126.5260 7.1105 -0.4804 -0.9985

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