GENERAL INFO

Title: 000050795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.350307110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0021 -1.8821 0.6410 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0052 -125.5763 -131.7818 2.8544 1.5132 2.1871

JOB |

Energies

Energy Value Units
SCF Done: -923.350217785 Eh
Zero-point correction 0.422548 Eh
Thermal correction to Energy 0.446072 Eh
Thermal correction to Enthalpy 0.447016 Eh
Thermal correction to Gibbs Free Energy 0.366973 Eh
Sum of electronic and zero-point Energies -922.927670 Eh
Sum of electronic and thermal Energies -922.904146 Eh
Sum of electronic and thermal Enthalpies -922.903202 Eh
Sum of electronic and thermal Free Energies -922.983245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0508 1.5994 1.0030 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0153 -125.0221 -132.5140 4.1100 -0.2211 -0.6874

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