GENERAL INFO

Title: 000209212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 O 3
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: -1128.64380557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2531 2.5747 -0.6160 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0062 -144.1868 -151.2840 8.2886 3.9937 2.0896

JOB |

Energies

Energy Value Units
SCF Done: -1128.64377079 Eh
Zero-point correction 0.431251 Eh
Thermal correction to Energy 0.458489 Eh
Thermal correction to Enthalpy 0.459433 Eh
Thermal correction to Gibbs Free Energy 0.369088 Eh
Sum of electronic and zero-point Energies -1128.212520 Eh
Sum of electronic and thermal Energies -1128.185282 Eh
Sum of electronic and thermal Enthalpies -1128.184338 Eh
Sum of electronic and thermal Free Energies -1128.274683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9793 -3.0196 0.3858 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4174 -146.2151 -150.5344 -7.7162 -5.3553 2.4266

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