GENERAL INFO

Title: 000290981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20N2O2
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: -1299.06574013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2399 0.7655 1.5430 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6220 -185.5914 -168.2497 -20.5800 -5.1565 -2.8730

JOB |

Energies

Energy Value Units
SCF Done: -1299.06563709 Eh
Zero-point correction 0.391853 Eh
Thermal correction to Energy 0.416740 Eh
Thermal correction to Enthalpy 0.417684 Eh
Thermal correction to Gibbs Free Energy 0.334810 Eh
Sum of electronic and zero-point Energies -1298.673784 Eh
Sum of electronic and thermal Energies -1298.648897 Eh
Sum of electronic and thermal Enthalpies -1298.647953 Eh
Sum of electronic and thermal Free Energies -1298.730827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 -1.1697 1.6491 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0511 -194.5596 -168.9376 -0.2681 0.0831 5.0598

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