GENERAL INFO

Title: 000291364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24N2O3
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: -1452.82040074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8374 -4.0415 -1.4769 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0223 -168.2553 -203.6301 -3.8925 -15.4813 6.0720

JOB |

Energies

Energy Value Units
SCF Done: -1452.82042479 Eh
Zero-point correction 0.454579 Eh
Thermal correction to Energy 0.483428 Eh
Thermal correction to Enthalpy 0.484373 Eh
Thermal correction to Gibbs Free Energy 0.391883 Eh
Sum of electronic and zero-point Energies -1452.365846 Eh
Sum of electronic and thermal Energies -1452.336996 Eh
Sum of electronic and thermal Enthalpies -1452.336052 Eh
Sum of electronic and thermal Free Energies -1452.428542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2973 -3.7016 -1.7044 4.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5450 -170.2369 -203.0179 -1.7366 -16.0838 6.1576

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