GENERAL INFO

Title: 000065605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1186.35890736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7133 -2.3573 3.5854 5.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8303 -161.7843 -154.6808 -0.4235 10.9379 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1186.35887638 Eh
Zero-point correction 0.410159 Eh
Thermal correction to Energy 0.436130 Eh
Thermal correction to Enthalpy 0.437075 Eh
Thermal correction to Gibbs Free Energy 0.351270 Eh
Sum of electronic and zero-point Energies -1185.948718 Eh
Sum of electronic and thermal Energies -1185.922746 Eh
Sum of electronic and thermal Enthalpies -1185.921802 Eh
Sum of electronic and thermal Free Energies -1186.007606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7310 1.5883 -3.9690 5.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9145 -161.9365 -155.8574 -0.6747 -10.6527 0.1164

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