GENERAL INFO

Title: 000100366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -719.113688261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5135 -0.3040 3.9997 4.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4258 -106.6838 -113.3295 -1.6621 13.8766 0.8375

JOB |

Energies

Energy Value Units
SCF Done: -719.113538121 Eh
Zero-point correction 0.437500 Eh
Thermal correction to Energy 0.457382 Eh
Thermal correction to Enthalpy 0.458326 Eh
Thermal correction to Gibbs Free Energy 0.386118 Eh
Sum of electronic and zero-point Energies -718.676038 Eh
Sum of electronic and thermal Energies -718.656157 Eh
Sum of electronic and thermal Enthalpies -718.655212 Eh
Sum of electronic and thermal Free Energies -718.727420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 -0.5101 -3.9759 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1729 -106.6102 -113.7171 -1.2312 -14.2300 -0.4937

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