GENERAL INFO

Title: 000200616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1246.62458503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7403 1.2741 4.0652 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2893 -155.9085 -147.7634 -2.3653 -0.2788 2.3059

JOB |

Energies

Energy Value Units
SCF Done: -1246.62455124 Eh
Zero-point correction 0.451459 Eh
Thermal correction to Energy 0.478764 Eh
Thermal correction to Enthalpy 0.479708 Eh
Thermal correction to Gibbs Free Energy 0.390386 Eh
Sum of electronic and zero-point Energies -1246.173092 Eh
Sum of electronic and thermal Energies -1246.145788 Eh
Sum of electronic and thermal Enthalpies -1246.144843 Eh
Sum of electronic and thermal Free Energies -1246.234165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8296 -0.0087 1.5261 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5551 -157.4258 -154.7865 6.4267 7.7935 -0.4147

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