GENERAL INFO

Title: 000005656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2580
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: -868.010266939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 -1.4099 -1.0617 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5397 -117.8071 -117.6663 8.3465 -9.2320 -1.0546

JOB |

Energies

Energy Value Units
SCF Done: -868.010340601 Eh
Zero-point correction 0.407906 Eh
Thermal correction to Energy 0.429165 Eh
Thermal correction to Enthalpy 0.430109 Eh
Thermal correction to Gibbs Free Energy 0.357452 Eh
Sum of electronic and zero-point Energies -867.602434 Eh
Sum of electronic and thermal Energies -867.581176 Eh
Sum of electronic and thermal Enthalpies -867.580232 Eh
Sum of electronic and thermal Free Energies -867.652889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3059 1.2865 -1.1517 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3128 -118.8619 -118.2508 8.4567 8.9913 0.4414

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