GENERAL INFO

Title: 000277261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O4
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: -1299.63044518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 5.5085 -1.5803 5.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7447 -179.3015 -164.0064 -14.2554 10.0523 -3.6524

JOB |

Energies

Energy Value Units
SCF Done: -1299.63034230 Eh
Zero-point correction 0.425004 Eh
Thermal correction to Energy 0.452000 Eh
Thermal correction to Enthalpy 0.452944 Eh
Thermal correction to Gibbs Free Energy 0.363158 Eh
Sum of electronic and zero-point Energies -1299.205338 Eh
Sum of electronic and thermal Energies -1299.178343 Eh
Sum of electronic and thermal Enthalpies -1299.177398 Eh
Sum of electronic and thermal Free Energies -1299.267185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0583 -2.6945 0.1073 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2877 -180.0366 -168.6627 15.5443 -6.8303 -1.5616

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