GENERAL INFO

Title: 000036133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -846.998000160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 1.3996 -3.0445 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3685 -116.6290 -119.3012 -2.6200 5.3739 -1.2599

JOB |

Energies

Energy Value Units
SCF Done: -846.998006666 Eh
Zero-point correction 0.400222 Eh
Thermal correction to Energy 0.420949 Eh
Thermal correction to Enthalpy 0.421893 Eh
Thermal correction to Gibbs Free Energy 0.348396 Eh
Sum of electronic and zero-point Energies -846.597785 Eh
Sum of electronic and thermal Energies -846.577058 Eh
Sum of electronic and thermal Enthalpies -846.576114 Eh
Sum of electronic and thermal Free Energies -846.649611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6077 0.8122 -3.2283 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2337 -117.1521 -119.1516 -1.2678 4.8325 -1.5793

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