GENERAL INFO

Title: 000266391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165919
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: -1415.69580498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 -0.5776 -0.7081 0.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5225 -182.8961 -199.7105 12.1494 8.7475 -5.6492

JOB |

Energies

Energy Value Units
SCF Done: -1415.69571286 Eh
Zero-point correction 0.458654 Eh
Thermal correction to Energy 0.485753 Eh
Thermal correction to Enthalpy 0.486698 Eh
Thermal correction to Gibbs Free Energy 0.398780 Eh
Sum of electronic and zero-point Energies -1415.237059 Eh
Sum of electronic and thermal Energies -1415.209959 Eh
Sum of electronic and thermal Enthalpies -1415.209015 Eh
Sum of electronic and thermal Free Energies -1415.296933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 -0.5310 0.7378 0.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5969 -183.4629 -200.0596 -11.7492 9.2688 5.1073

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