GENERAL INFO

Title: 000283250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21N3O
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: -1279.25082114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9500 2.8378 1.5599 3.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7484 -162.3886 -174.2950 8.1403 7.9750 1.8880

JOB |

Energies

Energy Value Units
SCF Done: -1279.25084197 Eh
Zero-point correction 0.407162 Eh
Thermal correction to Energy 0.432430 Eh
Thermal correction to Enthalpy 0.433374 Eh
Thermal correction to Gibbs Free Energy 0.349128 Eh
Sum of electronic and zero-point Energies -1278.843680 Eh
Sum of electronic and thermal Energies -1278.818412 Eh
Sum of electronic and thermal Enthalpies -1278.817468 Eh
Sum of electronic and thermal Free Energies -1278.901714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7727 3.2794 0.6221 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1554 -164.0794 -172.9090 10.2586 5.9241 -0.0429

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