GENERAL INFO

Title: 000148987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 O 4
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: -1300.84986903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3047 0.1624 1.7039 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2066 -170.5245 -156.5574 -7.7352 -0.9612 -3.9907

JOB |

Energies

Energy Value Units
SCF Done: -1300.84984678 Eh
Zero-point correction 0.367849 Eh
Thermal correction to Energy 0.390649 Eh
Thermal correction to Enthalpy 0.391593 Eh
Thermal correction to Gibbs Free Energy 0.314958 Eh
Sum of electronic and zero-point Energies -1300.481998 Eh
Sum of electronic and thermal Energies -1300.459198 Eh
Sum of electronic and thermal Enthalpies -1300.458254 Eh
Sum of electronic and thermal Free Energies -1300.534889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2966 -0.2191 -1.7038 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0912 -170.8007 -156.3334 7.5256 0.7190 -3.4576

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