GENERAL INFO

Title: 000276856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H19NO7
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: -1695.67548564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0915 -2.2687 10.7620 10.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6329 -232.9711 -215.4155 -37.3520 -37.5276 -14.0000

JOB |

Energies

Energy Value Units
SCF Done: -1695.67531542 Eh
Zero-point correction 0.408543 Eh
Thermal correction to Energy 0.439991 Eh
Thermal correction to Enthalpy 0.440935 Eh
Thermal correction to Gibbs Free Energy 0.341208 Eh
Sum of electronic and zero-point Energies -1695.266772 Eh
Sum of electronic and thermal Energies -1695.235324 Eh
Sum of electronic and thermal Enthalpies -1695.234380 Eh
Sum of electronic and thermal Free Energies -1695.334108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3500 2.5832 10.6853 10.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5094 -217.3504 -215.0357 -37.2397 41.7400 7.1112

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