GENERAL INFO

Title: 000260315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2
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: -1189.69987738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 0.8152 0.0418 0.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2050 -174.7204 -155.3484 4.9825 4.7633 -1.8014

JOB |

Energies

Energy Value Units
SCF Done: -1189.69985640 Eh
Zero-point correction 0.467144 Eh
Thermal correction to Energy 0.492037 Eh
Thermal correction to Enthalpy 0.492982 Eh
Thermal correction to Gibbs Free Energy 0.409351 Eh
Sum of electronic and zero-point Energies -1189.232713 Eh
Sum of electronic and thermal Energies -1189.207819 Eh
Sum of electronic and thermal Enthalpies -1189.206875 Eh
Sum of electronic and thermal Free Energies -1189.290505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4155 -0.8214 0.0665 0.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3938 -174.3288 -155.3738 5.1054 -4.8544 2.1483

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