GENERAL INFO

Title: 000155928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 O 4
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: -1282.30129653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 0.5336 0.1113 1.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5438 -174.2726 -163.9530 8.5777 4.3335 -4.0209

JOB |

Energies

Energy Value Units
SCF Done: -1282.30112991 Eh
Zero-point correction 0.495853 Eh
Thermal correction to Energy 0.524148 Eh
Thermal correction to Enthalpy 0.525092 Eh
Thermal correction to Gibbs Free Energy 0.433326 Eh
Sum of electronic and zero-point Energies -1281.805276 Eh
Sum of electronic and thermal Energies -1281.776982 Eh
Sum of electronic and thermal Enthalpies -1281.776038 Eh
Sum of electronic and thermal Free Energies -1281.867804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -0.5447 0.0597 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5450 -174.8579 -163.3631 8.8914 -3.6116 3.0918

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