GENERAL INFO

Title: 000260642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H21NO6
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: -1621.68826595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5180 -4.6281 11.8900 12.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1661 -169.5612 -217.9515 -16.0616 -19.4868 17.6287

JOB |

Energies

Energy Value Units
SCF Done: -1621.68829185 Eh
Zero-point correction 0.425774 Eh
Thermal correction to Energy 0.457031 Eh
Thermal correction to Enthalpy 0.457975 Eh
Thermal correction to Gibbs Free Energy 0.360728 Eh
Sum of electronic and zero-point Energies -1621.262517 Eh
Sum of electronic and thermal Energies -1621.231261 Eh
Sum of electronic and thermal Enthalpies -1621.230317 Eh
Sum of electronic and thermal Free Energies -1621.327564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2515 -1.3125 -11.6538 12.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9382 -194.6177 -215.5247 3.2157 -29.5515 4.9260

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