GENERAL INFO

Title: 000137885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 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: -1072.00285310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 -6.2953 0.0256 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0472 -145.9972 -147.6816 -0.0201 1.8698 -2.1941

JOB |

Energies

Energy Value Units
SCF Done: -1072.00285750 Eh
Zero-point correction 0.303020 Eh
Thermal correction to Energy 0.321185 Eh
Thermal correction to Enthalpy 0.322130 Eh
Thermal correction to Gibbs Free Energy 0.256935 Eh
Sum of electronic and zero-point Energies -1071.699838 Eh
Sum of electronic and thermal Energies -1071.681672 Eh
Sum of electronic and thermal Enthalpies -1071.680728 Eh
Sum of electronic and thermal Free Energies -1071.745923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 -6.2866 -0.2058 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0845 -146.0404 -147.5395 0.1764 1.8482 2.3043

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