GENERAL INFO

Title: 000015967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11161
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: -868.064094743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4482 -0.5858 -1.7569 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9156 -117.9409 -128.9424 0.8055 6.4142 -0.9729

JOB |

Energies

Energy Value Units
SCF Done: -868.064139206 Eh
Zero-point correction 0.404241 Eh
Thermal correction to Energy 0.427698 Eh
Thermal correction to Enthalpy 0.428642 Eh
Thermal correction to Gibbs Free Energy 0.352288 Eh
Sum of electronic and zero-point Energies -867.659899 Eh
Sum of electronic and thermal Energies -867.636441 Eh
Sum of electronic and thermal Enthalpies -867.635497 Eh
Sum of electronic and thermal Free Energies -867.711851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 -1.1262 1.6930 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4478 -115.4082 -129.1935 -6.0034 5.5172 -0.6584

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