GENERAL INFO

Title: 000184156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -754.850056769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.1445 -2.9706 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4756 -117.3168 -111.0442 -0.9143 5.6570 10.0889

JOB |

Energies

Energy Value Units
SCF Done: -754.849812850 Eh
Zero-point correction 0.399682 Eh
Thermal correction to Energy 0.418677 Eh
Thermal correction to Enthalpy 0.419621 Eh
Thermal correction to Gibbs Free Energy 0.353937 Eh
Sum of electronic and zero-point Energies -754.450131 Eh
Sum of electronic and thermal Energies -754.431136 Eh
Sum of electronic and thermal Enthalpies -754.430192 Eh
Sum of electronic and thermal Free Energies -754.495876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 -2.3084 -2.8450 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6188 -118.7400 -109.4739 -1.1554 -5.1084 -9.8743

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