GENERAL INFO

Title: 000054292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 1
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: -997.998907171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2596 2.5718 -0.5969 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7475 -127.2273 -149.6098 -16.4143 4.7633 1.5748

JOB |

Energies

Energy Value Units
SCF Done: -997.998925185 Eh
Zero-point correction 0.322021 Eh
Thermal correction to Energy 0.339331 Eh
Thermal correction to Enthalpy 0.340276 Eh
Thermal correction to Gibbs Free Energy 0.277763 Eh
Sum of electronic and zero-point Energies -997.676904 Eh
Sum of electronic and thermal Energies -997.659594 Eh
Sum of electronic and thermal Enthalpies -997.658650 Eh
Sum of electronic and thermal Free Energies -997.721162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 2.5979 -0.5992 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9022 -127.6447 -149.6105 -16.3630 4.6779 1.6194

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