GENERAL INFO

Title: 000045829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -810.129769067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5311 0.8977 -3.0816 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2319 -115.8569 -118.4443 -6.5610 13.4491 2.4159

JOB |

Energies

Energy Value Units
SCF Done: -810.129781971 Eh
Zero-point correction 0.418398 Eh
Thermal correction to Energy 0.437028 Eh
Thermal correction to Enthalpy 0.437972 Eh
Thermal correction to Gibbs Free Energy 0.369582 Eh
Sum of electronic and zero-point Energies -809.711384 Eh
Sum of electronic and thermal Energies -809.692754 Eh
Sum of electronic and thermal Enthalpies -809.691810 Eh
Sum of electronic and thermal Free Energies -809.760200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 0.9030 -3.0881 4.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2687 -115.7271 -118.6396 -6.5014 13.5453 2.2934

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