GENERAL INFO

Title: 000046999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.855246403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5425 1.5144 -0.4527 1.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6788 -116.6733 -123.4241 2.9462 -0.9615 2.0837

JOB |

Energies

Energy Value Units
SCF Done: -866.855258450 Eh
Zero-point correction 0.388002 Eh
Thermal correction to Energy 0.407941 Eh
Thermal correction to Enthalpy 0.408885 Eh
Thermal correction to Gibbs Free Energy 0.337862 Eh
Sum of electronic and zero-point Energies -866.467257 Eh
Sum of electronic and thermal Energies -866.447318 Eh
Sum of electronic and thermal Enthalpies -866.446374 Eh
Sum of electronic and thermal Free Energies -866.517397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5461 1.5083 0.4685 1.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4535 -116.6821 -123.4795 -2.6274 -1.0621 -2.0126

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