GENERAL INFO

Title: 000249400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO4
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: -1392.98783635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5194 5.2758 5.3929 8.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4783 -176.1584 -177.7834 8.7093 9.0096 -4.4844

JOB |

Energies

Energy Value Units
SCF Done: -1392.98778238 Eh
Zero-point correction 0.365072 Eh
Thermal correction to Energy 0.390417 Eh
Thermal correction to Enthalpy 0.391361 Eh
Thermal correction to Gibbs Free Energy 0.307675 Eh
Sum of electronic and zero-point Energies -1392.622710 Eh
Sum of electronic and thermal Energies -1392.597366 Eh
Sum of electronic and thermal Enthalpies -1392.596421 Eh
Sum of electronic and thermal Free Energies -1392.680107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7807 7.0446 -2.3192 8.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4253 -179.1088 -173.8255 -12.6305 4.9848 3.1507

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