GENERAL INFO

Title: 000036030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24101
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: -922.155497768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2051 -0.7915 -2.4813 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5544 -118.6195 -132.6440 -1.7216 -2.8267 3.0395

JOB |

Energies

Energy Value Units
SCF Done: -922.155397853 Eh
Zero-point correction 0.400605 Eh
Thermal correction to Energy 0.422174 Eh
Thermal correction to Enthalpy 0.423118 Eh
Thermal correction to Gibbs Free Energy 0.349761 Eh
Sum of electronic and zero-point Energies -921.754793 Eh
Sum of electronic and thermal Energies -921.733224 Eh
Sum of electronic and thermal Enthalpies -921.732280 Eh
Sum of electronic and thermal Free Energies -921.805637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1409 -1.0333 -2.3957 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4133 -118.2163 -132.9986 -2.2220 -2.9313 1.6461

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