GENERAL INFO

Title: 000083299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 22 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: -1455.34811482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.4814 0.0165 0.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3430 -200.5677 -183.6749 -2.3741 6.6015 0.5928

JOB |

Energies

Energy Value Units
SCF Done: -1455.34807669 Eh
Zero-point correction 0.429404 Eh
Thermal correction to Energy 0.457437 Eh
Thermal correction to Enthalpy 0.458381 Eh
Thermal correction to Gibbs Free Energy 0.362877 Eh
Sum of electronic and zero-point Energies -1454.918673 Eh
Sum of electronic and thermal Energies -1454.890639 Eh
Sum of electronic and thermal Enthalpies -1454.889695 Eh
Sum of electronic and thermal Free Energies -1454.985200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 0.4784 0.0099 0.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0056 -200.7817 -179.8734 -0.1476 8.2554 -1.7874

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