GENERAL INFO

Title: 000170798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 O 2
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: -1227.82954970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9351 -0.2899 0.1388 0.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7496 -175.5982 -173.7721 -9.6531 -6.4874 5.2062

JOB |

Energies

Energy Value Units
SCF Done: -1227.82953147 Eh
Zero-point correction 0.391095 Eh
Thermal correction to Energy 0.413990 Eh
Thermal correction to Enthalpy 0.414935 Eh
Thermal correction to Gibbs Free Energy 0.335226 Eh
Sum of electronic and zero-point Energies -1227.438436 Eh
Sum of electronic and thermal Energies -1227.415541 Eh
Sum of electronic and thermal Enthalpies -1227.414597 Eh
Sum of electronic and thermal Free Energies -1227.494305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9088 -0.3867 0.0458 0.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3118 -178.6616 -171.1158 -8.0736 -8.1687 2.1149

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