GENERAL INFO

Title: 000240687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H24N2O2
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: -1415.65765722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 -1.1831 0.9479 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7648 -179.0583 -197.5907 -8.8385 -0.1317 -3.8982

JOB |

Energies

Energy Value Units
SCF Done: -1415.65759345 Eh
Zero-point correction 0.453955 Eh
Thermal correction to Energy 0.483316 Eh
Thermal correction to Enthalpy 0.484261 Eh
Thermal correction to Gibbs Free Energy 0.388730 Eh
Sum of electronic and zero-point Energies -1415.203639 Eh
Sum of electronic and thermal Energies -1415.174277 Eh
Sum of electronic and thermal Enthalpies -1415.173333 Eh
Sum of electronic and thermal Free Energies -1415.268863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6936 1.6033 -0.0155 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8621 -183.2442 -195.7582 3.8512 1.0575 6.5264

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