GENERAL INFO

Title: 000058868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1094.21856051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7818 2.1045 -1.0601 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8026 -133.5353 -149.7085 -1.4895 2.7366 -2.0535

JOB |

Energies

Energy Value Units
SCF Done: -1094.21866353 Eh
Zero-point correction 0.414433 Eh
Thermal correction to Energy 0.437661 Eh
Thermal correction to Enthalpy 0.438605 Eh
Thermal correction to Gibbs Free Energy 0.360070 Eh
Sum of electronic and zero-point Energies -1093.804230 Eh
Sum of electronic and thermal Energies -1093.781003 Eh
Sum of electronic and thermal Enthalpies -1093.780058 Eh
Sum of electronic and thermal Free Energies -1093.858594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5422 -0.1733 -0.8412 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8049 -139.0440 -149.9426 -5.4210 2.4572 0.9191

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