GENERAL INFO

Title: 000269704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163501
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: -1189.69920905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1469 0.6150 -0.6312 0.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9293 -169.1064 -157.2388 -7.7519 -0.4435 7.3243

JOB |

Energies

Energy Value Units
SCF Done: -1189.69893182 Eh
Zero-point correction 0.467014 Eh
Thermal correction to Energy 0.492005 Eh
Thermal correction to Enthalpy 0.492949 Eh
Thermal correction to Gibbs Free Energy 0.408496 Eh
Sum of electronic and zero-point Energies -1189.231918 Eh
Sum of electronic and thermal Energies -1189.206927 Eh
Sum of electronic and thermal Enthalpies -1189.205982 Eh
Sum of electronic and thermal Free Energies -1189.290435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1590 -0.6891 0.5454 0.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8191 -171.6931 -155.5756 7.8049 2.4838 4.7868

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