GENERAL INFO

Title: 000278037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18N2O4
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: -1448.31334597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0331 2.1137 0.0119 5.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0279 -182.8083 -184.7050 -7.3632 -27.1030 -5.9672

JOB |

Energies

Energy Value Units
SCF Done: -1448.31336713 Eh
Zero-point correction 0.383175 Eh
Thermal correction to Energy 0.409287 Eh
Thermal correction to Enthalpy 0.410232 Eh
Thermal correction to Gibbs Free Energy 0.325183 Eh
Sum of electronic and zero-point Energies -1447.930192 Eh
Sum of electronic and thermal Energies -1447.904080 Eh
Sum of electronic and thermal Enthalpies -1447.903136 Eh
Sum of electronic and thermal Free Energies -1447.988184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9507 1.6764 1.5728 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8866 -189.1564 -179.5505 22.8071 -16.0324 2.9705

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