GENERAL INFO

Title: 000177761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105011
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: -868.048738636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1067 2.1347 -0.8861 5.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6024 -118.2411 -119.9701 8.2925 -0.6415 -0.7672

JOB |

Energies

Energy Value Units
SCF Done: -868.048708648 Eh
Zero-point correction 0.413329 Eh
Thermal correction to Energy 0.432282 Eh
Thermal correction to Enthalpy 0.433227 Eh
Thermal correction to Gibbs Free Energy 0.366999 Eh
Sum of electronic and zero-point Energies -867.635379 Eh
Sum of electronic and thermal Energies -867.616426 Eh
Sum of electronic and thermal Enthalpies -867.615482 Eh
Sum of electronic and thermal Free Energies -867.681709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1096 -2.0875 0.9771 5.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1367 -118.1066 -120.0121 -8.1226 1.2540 -0.6866

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