GENERAL INFO

Title: 000232902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O4
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: -1300.78030196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0153 2.4281 0.8450 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9912 -172.8523 -156.4950 -10.6510 1.0017 3.6980

JOB |

Energies

Energy Value Units
SCF Done: -1300.78032730 Eh
Zero-point correction 0.364791 Eh
Thermal correction to Energy 0.387526 Eh
Thermal correction to Enthalpy 0.388470 Eh
Thermal correction to Gibbs Free Energy 0.314486 Eh
Sum of electronic and zero-point Energies -1300.415536 Eh
Sum of electronic and thermal Energies -1300.392801 Eh
Sum of electronic and thermal Enthalpies -1300.391857 Eh
Sum of electronic and thermal Free Energies -1300.465841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 2.6043 0.6745 2.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3939 -174.6258 -157.1204 -7.3821 1.1357 4.9370

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