GENERAL INFO

Title: 000294446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22O4
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: -1455.40807219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.4483 0.0024 0.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8446 -200.9421 -194.0527 -0.0065 -11.1345 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -1455.40808402 Eh
Zero-point correction 0.431255 Eh
Thermal correction to Energy 0.459817 Eh
Thermal correction to Enthalpy 0.460761 Eh
Thermal correction to Gibbs Free Energy 0.367576 Eh
Sum of electronic and zero-point Energies -1454.976829 Eh
Sum of electronic and thermal Energies -1454.948267 Eh
Sum of electronic and thermal Enthalpies -1454.947323 Eh
Sum of electronic and thermal Free Energies -1455.040508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.4482 0.0034 0.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7691 -200.6517 -193.1255 -0.0095 12.9900 -0.0092

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