GENERAL INFO

Title: 000027217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -869.219709370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1042 3.8917 -0.7524 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6043 -106.9021 -126.1532 -10.9197 -1.2567 4.1866

JOB |

Energies

Energy Value Units
SCF Done: -869.219703523 Eh
Zero-point correction 0.428773 Eh
Thermal correction to Energy 0.452595 Eh
Thermal correction to Enthalpy 0.453539 Eh
Thermal correction to Gibbs Free Energy 0.372027 Eh
Sum of electronic and zero-point Energies -868.790930 Eh
Sum of electronic and thermal Energies -868.767108 Eh
Sum of electronic and thermal Enthalpies -868.766164 Eh
Sum of electronic and thermal Free Energies -868.847676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6545 -3.7179 1.2141 3.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5737 -109.5088 -126.9293 11.6637 0.7541 2.3049

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