GENERAL INFO

Title: 000231752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O3
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: -1225.64658536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3779 -3.6970 -2.8051 5.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6365 -169.1746 -158.0424 -0.1965 9.3931 -13.0325

JOB |

Energies

Energy Value Units
SCF Done: -1225.64659493 Eh
Zero-point correction 0.359986 Eh
Thermal correction to Energy 0.382784 Eh
Thermal correction to Enthalpy 0.383728 Eh
Thermal correction to Gibbs Free Energy 0.305668 Eh
Sum of electronic and zero-point Energies -1225.286609 Eh
Sum of electronic and thermal Energies -1225.263811 Eh
Sum of electronic and thermal Enthalpies -1225.262866 Eh
Sum of electronic and thermal Free Energies -1225.340927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7820 2.6802 -4.1017 5.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1092 -159.1403 -166.1828 -0.2946 -12.1439 11.9953

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