GENERAL INFO

Title: 000054520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 3
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: -997.269018686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7928 -3.7488 -1.0448 3.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3457 -119.5059 -135.9898 -8.7460 -2.9712 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -997.269009181 Eh
Zero-point correction 0.408699 Eh
Thermal correction to Energy 0.431269 Eh
Thermal correction to Enthalpy 0.432213 Eh
Thermal correction to Gibbs Free Energy 0.353071 Eh
Sum of electronic and zero-point Energies -996.860310 Eh
Sum of electronic and thermal Energies -996.837741 Eh
Sum of electronic and thermal Enthalpies -996.836796 Eh
Sum of electronic and thermal Free Energies -996.915938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8266 3.4471 1.7885 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8134 -121.0304 -135.4738 8.6477 4.6879 3.2555

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