GENERAL INFO

Title: 000121153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.302512551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6343 4.4311 0.4261 10.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1035 -99.1851 -106.1498 2.7073 -0.9770 -0.4731

JOB |

Energies

Energy Value Units
SCF Done: -809.302429169 Eh
Zero-point correction 0.406865 Eh
Thermal correction to Energy 0.427123 Eh
Thermal correction to Enthalpy 0.428067 Eh
Thermal correction to Gibbs Free Energy 0.358315 Eh
Sum of electronic and zero-point Energies -808.895565 Eh
Sum of electronic and thermal Energies -808.875306 Eh
Sum of electronic and thermal Enthalpies -808.874362 Eh
Sum of electronic and thermal Free Energies -808.944114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8366 -4.5163 -0.2356 9.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7403 -99.4816 -106.1534 -3.5878 1.0172 -0.7941

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