GENERAL INFO

Title: 000050709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32724
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: -922.166282439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0615 -2.4988 0.9945 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3471 -128.6182 -124.9618 -15.9934 3.1909 -0.9428

JOB |

Energies

Energy Value Units
SCF Done: -922.166305681 Eh
Zero-point correction 0.404004 Eh
Thermal correction to Energy 0.425864 Eh
Thermal correction to Enthalpy 0.426808 Eh
Thermal correction to Gibbs Free Energy 0.351186 Eh
Sum of electronic and zero-point Energies -921.762302 Eh
Sum of electronic and thermal Energies -921.740441 Eh
Sum of electronic and thermal Enthalpies -921.739497 Eh
Sum of electronic and thermal Free Energies -921.815120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0151 -2.5299 1.0569 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5752 -128.2106 -125.0331 -16.9847 3.3630 -0.6451

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