GENERAL INFO

Title: 000054035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35013
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: -922.158494410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 0.6861 -1.7490 2.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1954 -121.0316 -126.6338 1.2513 -4.0719 -0.3907

JOB |

Energies

Energy Value Units
SCF Done: -922.158481715 Eh
Zero-point correction 0.402148 Eh
Thermal correction to Energy 0.424993 Eh
Thermal correction to Enthalpy 0.425937 Eh
Thermal correction to Gibbs Free Energy 0.344454 Eh
Sum of electronic and zero-point Energies -921.756334 Eh
Sum of electronic and thermal Energies -921.733489 Eh
Sum of electronic and thermal Enthalpies -921.732545 Eh
Sum of electronic and thermal Free Energies -921.814027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 1.1579 -1.4825 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5063 -121.2265 -126.3340 2.2595 -3.3805 1.1133

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