GENERAL INFO

Title: 000022758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -849.979315665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7495 -5.9424 -2.0681 9.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9685 -97.3547 -102.3508 7.1667 1.2936 -2.1594

JOB |

Energies

Energy Value Units
SCF Done: -849.979311897 Eh
Zero-point correction 0.474642 Eh
Thermal correction to Energy 0.494968 Eh
Thermal correction to Enthalpy 0.495912 Eh
Thermal correction to Gibbs Free Energy 0.424777 Eh
Sum of electronic and zero-point Energies -849.504670 Eh
Sum of electronic and thermal Energies -849.484344 Eh
Sum of electronic and thermal Enthalpies -849.483400 Eh
Sum of electronic and thermal Free Energies -849.554534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5893 -5.8183 1.2652 8.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5885 -98.1933 -101.8739 -7.2579 -0.0623 2.7995

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