GENERAL INFO

Title: 000278718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO5
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: -1468.14754816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7675 7.6518 1.5691 9.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0668 -182.0775 -178.2018 -19.5490 3.2798 -2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1468.14754691 Eh
Zero-point correction 0.369241 Eh
Thermal correction to Energy 0.395429 Eh
Thermal correction to Enthalpy 0.396373 Eh
Thermal correction to Gibbs Free Energy 0.310714 Eh
Sum of electronic and zero-point Energies -1467.778306 Eh
Sum of electronic and thermal Energies -1467.752118 Eh
Sum of electronic and thermal Enthalpies -1467.751174 Eh
Sum of electronic and thermal Free Energies -1467.836833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8336 7.6246 -1.4513 9.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8667 -183.2207 -175.7344 -16.0446 9.8965 -0.8332

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