GENERAL INFO

Title: 000029107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.114868741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7415 -1.1402 -0.1890 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6132 -113.3991 -129.6101 3.9633 -0.1469 -5.4157

JOB |

Energies

Energy Value Units
SCF Done: -922.114847532 Eh
Zero-point correction 0.400331 Eh
Thermal correction to Energy 0.423730 Eh
Thermal correction to Enthalpy 0.424674 Eh
Thermal correction to Gibbs Free Energy 0.346550 Eh
Sum of electronic and zero-point Energies -921.714517 Eh
Sum of electronic and thermal Energies -921.691118 Eh
Sum of electronic and thermal Enthalpies -921.690173 Eh
Sum of electronic and thermal Free Energies -921.768298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 -1.1345 0.3276 2.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2825 -112.4759 -130.6066 -3.9480 0.3091 3.6801

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