GENERAL INFO

Title: 000068993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1376.91733463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 -3.5365 -4.9946 6.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0597 -170.8055 -188.5707 -12.0390 8.8971 -9.2970

JOB |

Energies

Energy Value Units
SCF Done: -1376.91728309 Eh
Zero-point correction 0.375935 Eh
Thermal correction to Energy 0.401025 Eh
Thermal correction to Enthalpy 0.401969 Eh
Thermal correction to Gibbs Free Energy 0.321259 Eh
Sum of electronic and zero-point Energies -1376.541348 Eh
Sum of electronic and thermal Energies -1376.516258 Eh
Sum of electronic and thermal Enthalpies -1376.515314 Eh
Sum of electronic and thermal Free Energies -1376.596024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 -3.5369 5.0357 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0075 -168.9287 -185.5760 10.6538 10.7387 12.1005

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