GENERAL INFO

Title: 000029177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.72445411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3418 -2.9600 -1.2462 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5583 -153.2156 -149.9269 -15.3125 -3.5874 5.2771

JOB |

Energies

Energy Value Units
SCF Done: -1150.72435717 Eh
Zero-point correction 0.451851 Eh
Thermal correction to Energy 0.476790 Eh
Thermal correction to Enthalpy 0.477734 Eh
Thermal correction to Gibbs Free Energy 0.395344 Eh
Sum of electronic and zero-point Energies -1150.272506 Eh
Sum of electronic and thermal Energies -1150.247567 Eh
Sum of electronic and thermal Enthalpies -1150.246623 Eh
Sum of electronic and thermal Free Energies -1150.329013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2979 -3.1457 -0.7348 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1570 -151.9319 -151.9023 -14.8239 -0.2034 5.8767

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