GENERAL INFO

Title: 000050644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32781
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: -922.150197058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4517 -3.1384 1.9128 5.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5618 -123.7941 -128.1934 -19.5481 4.8294 0.9454

JOB |

Energies

Energy Value Units
SCF Done: -922.150180442 Eh
Zero-point correction 0.403902 Eh
Thermal correction to Energy 0.425720 Eh
Thermal correction to Enthalpy 0.426664 Eh
Thermal correction to Gibbs Free Energy 0.350303 Eh
Sum of electronic and zero-point Energies -921.746278 Eh
Sum of electronic and thermal Energies -921.724460 Eh
Sum of electronic and thermal Enthalpies -921.723516 Eh
Sum of electronic and thermal Free Energies -921.799877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5843 -2.4990 -2.5162 5.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6324 -124.7928 -128.7351 17.5021 9.0164 -0.4488

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