GENERAL INFO

Title: 000151651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 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: -1378.12055384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9313 -1.6174 0.3401 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4394 -167.5896 -174.4335 -10.5217 -6.6825 1.2980

JOB |

Energies

Energy Value Units
SCF Done: -1378.12051070 Eh
Zero-point correction 0.399164 Eh
Thermal correction to Energy 0.424860 Eh
Thermal correction to Enthalpy 0.425804 Eh
Thermal correction to Gibbs Free Energy 0.339116 Eh
Sum of electronic and zero-point Energies -1377.721347 Eh
Sum of electronic and thermal Energies -1377.695651 Eh
Sum of electronic and thermal Enthalpies -1377.694707 Eh
Sum of electronic and thermal Free Energies -1377.781395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 1.7134 0.4494 1.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2420 -170.1316 -173.9774 -8.8178 7.1330 -0.5412

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