GENERAL INFO

Title: 000055239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.44707119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0937 -1.9309 -0.4263 4.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3259 -137.4621 -160.5676 38.9600 3.6951 -0.0448

JOB |

Energies

Energy Value Units
SCF Done: -1149.44705827 Eh
Zero-point correction 0.430295 Eh
Thermal correction to Energy 0.455317 Eh
Thermal correction to Enthalpy 0.456261 Eh
Thermal correction to Gibbs Free Energy 0.371251 Eh
Sum of electronic and zero-point Energies -1149.016764 Eh
Sum of electronic and thermal Energies -1148.991741 Eh
Sum of electronic and thermal Enthalpies -1148.990797 Eh
Sum of electronic and thermal Free Energies -1149.075807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 1.9411 -0.5173 4.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3384 -137.9558 -160.6210 39.5269 -5.5015 -0.3903

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