GENERAL INFO

Title: 000272653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171206
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: -1695.67431083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3533 4.6535 9.1839 10.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7351 -163.5985 -224.1762 14.4259 -28.6692 -34.3405

JOB |

Energies

Energy Value Units
SCF Done: -1695.67442628 Eh
Zero-point correction 0.408071 Eh
Thermal correction to Energy 0.439640 Eh
Thermal correction to Enthalpy 0.440584 Eh
Thermal correction to Gibbs Free Energy 0.342258 Eh
Sum of electronic and zero-point Energies -1695.266356 Eh
Sum of electronic and thermal Energies -1695.234787 Eh
Sum of electronic and thermal Enthalpies -1695.233843 Eh
Sum of electronic and thermal Free Energies -1695.332169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9735 3.5106 8.9282 10.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0014 -191.1169 -220.3937 25.7976 -45.3414 -16.0578

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