GENERAL INFO

Title: 000018110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15718
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: -846.997832919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2283 3.0479 -1.8387 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4376 -128.5529 -118.8408 0.3834 0.1363 7.3179

JOB |

Energies

Energy Value Units
SCF Done: -846.997815174 Eh
Zero-point correction 0.400623 Eh
Thermal correction to Energy 0.419966 Eh
Thermal correction to Enthalpy 0.420911 Eh
Thermal correction to Gibbs Free Energy 0.352861 Eh
Sum of electronic and zero-point Energies -846.597193 Eh
Sum of electronic and thermal Energies -846.577849 Eh
Sum of electronic and thermal Enthalpies -846.576905 Eh
Sum of electronic and thermal Free Energies -846.644954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1371 2.8289 2.2505 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1455 -125.9245 -120.9390 -1.3182 -0.4156 -8.1269

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