GENERAL INFO

Title: 000290935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O
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: -998.047982784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1902 0.1153 -2.8116 3.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7305 -137.3018 -141.8041 0.4689 3.2298 -1.8837

JOB |

Energies

Energy Value Units
SCF Done: -998.047898700 Eh
Zero-point correction 0.319058 Eh
Thermal correction to Energy 0.337779 Eh
Thermal correction to Enthalpy 0.338723 Eh
Thermal correction to Gibbs Free Energy 0.271195 Eh
Sum of electronic and zero-point Energies -997.728840 Eh
Sum of electronic and thermal Energies -997.710120 Eh
Sum of electronic and thermal Enthalpies -997.709176 Eh
Sum of electronic and thermal Free Energies -997.776704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2261 -0.4065 2.7562 3.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6625 -137.9733 -141.0640 -0.0840 3.2673 2.6000

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