GENERAL INFO

Title: 000267188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25N3O3
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: -1470.05890985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5929 4.5246 -2.8346 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9832 -203.4084 -185.3448 11.0042 -6.3118 -16.2216

JOB |

Energies

Energy Value Units
SCF Done: -1470.05887735 Eh
Zero-point correction 0.468737 Eh
Thermal correction to Energy 0.497456 Eh
Thermal correction to Enthalpy 0.498400 Eh
Thermal correction to Gibbs Free Energy 0.406268 Eh
Sum of electronic and zero-point Energies -1469.590140 Eh
Sum of electronic and thermal Energies -1469.561421 Eh
Sum of electronic and thermal Enthalpies -1469.560477 Eh
Sum of electronic and thermal Free Energies -1469.652609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -5.0329 -1.8788 5.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7892 -193.0239 -192.6833 15.5843 -0.1235 17.2137

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