GENERAL INFO

Title: 000187814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -872.835086767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 0.1614 1.5355 2.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7515 -116.3748 -131.3417 5.6593 8.0478 0.7512

JOB |

Energies

Energy Value Units
SCF Done: -872.834952379 Eh
Zero-point correction 0.494085 Eh
Thermal correction to Energy 0.519910 Eh
Thermal correction to Enthalpy 0.520854 Eh
Thermal correction to Gibbs Free Energy 0.434845 Eh
Sum of electronic and zero-point Energies -872.340867 Eh
Sum of electronic and thermal Energies -872.315042 Eh
Sum of electronic and thermal Enthalpies -872.314098 Eh
Sum of electronic and thermal Free Energies -872.400107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4001 -0.0792 1.5667 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3316 -115.8420 -131.4535 4.2207 -8.3688 -1.1129

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