GENERAL INFO

Title: 000260640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H15NO6
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: -1503.95921445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4833 5.8860 10.7712 12.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4759 -159.2830 -195.7740 6.2192 -8.9078 -18.7995

JOB |

Energies

Energy Value Units
SCF Done: -1503.95928497 Eh
Zero-point correction 0.341679 Eh
Thermal correction to Energy 0.367658 Eh
Thermal correction to Enthalpy 0.368602 Eh
Thermal correction to Gibbs Free Energy 0.284396 Eh
Sum of electronic and zero-point Energies -1503.617606 Eh
Sum of electronic and thermal Energies -1503.591627 Eh
Sum of electronic and thermal Enthalpies -1503.590683 Eh
Sum of electronic and thermal Free Energies -1503.674889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3847 4.3741 -11.6534 12.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2891 -154.4850 -198.0268 -2.3941 -10.5820 16.7303

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