GENERAL INFO

Title: 000016789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12175
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: -868.037925670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 0.0553 2.3510 2.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0772 -112.4425 -132.3056 0.1491 -5.4127 -1.1455

JOB |

Energies

Energy Value Units
SCF Done: -868.037908081 Eh
Zero-point correction 0.405017 Eh
Thermal correction to Energy 0.428196 Eh
Thermal correction to Enthalpy 0.429141 Eh
Thermal correction to Gibbs Free Energy 0.350842 Eh
Sum of electronic and zero-point Energies -867.632891 Eh
Sum of electronic and thermal Energies -867.609712 Eh
Sum of electronic and thermal Enthalpies -867.608767 Eh
Sum of electronic and thermal Free Energies -867.687066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7088 -0.0430 2.3324 2.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9727 -112.4278 -132.7394 0.1701 4.4412 0.8241

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