GENERAL INFO

Title: 000047123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -851.188093346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7871 -5.0463 -1.5882 7.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0864 -100.8880 -102.7683 -11.2961 -0.3363 -1.6505

JOB |

Energies

Energy Value Units
SCF Done: -851.188012938 Eh
Zero-point correction 0.499585 Eh
Thermal correction to Energy 0.519854 Eh
Thermal correction to Enthalpy 0.520798 Eh
Thermal correction to Gibbs Free Energy 0.450393 Eh
Sum of electronic and zero-point Energies -850.688428 Eh
Sum of electronic and thermal Energies -850.668159 Eh
Sum of electronic and thermal Enthalpies -850.667215 Eh
Sum of electronic and thermal Free Energies -850.737620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3346 -5.0696 -0.3888 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4319 -102.0006 -101.9679 -10.2735 2.0586 -1.8951

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