GENERAL INFO

Title: 000037159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 N 1 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: -720.294958484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4735 1.8909 -4.0185 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7324 -110.7845 -114.3518 13.3420 -27.0140 3.8713

JOB |

Energies

Energy Value Units
SCF Done: -720.294899655 Eh
Zero-point correction 0.456742 Eh
Thermal correction to Energy 0.479807 Eh
Thermal correction to Enthalpy 0.480751 Eh
Thermal correction to Gibbs Free Energy 0.400756 Eh
Sum of electronic and zero-point Energies -719.838158 Eh
Sum of electronic and thermal Energies -719.815093 Eh
Sum of electronic and thermal Enthalpies -719.814149 Eh
Sum of electronic and thermal Free Energies -719.894144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 -1.4825 -4.1839 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4256 -110.0480 -115.5048 10.6030 28.2089 -3.5123

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