GENERAL INFO

Title: 000149703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1074.44786700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 0.3036 1.7944 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0393 -130.0637 -163.8085 -0.9935 -15.3922 -8.3038

JOB |

Energies

Energy Value Units
SCF Done: -1074.44794316 Eh
Zero-point correction 0.347147 Eh
Thermal correction to Energy 0.366973 Eh
Thermal correction to Enthalpy 0.367917 Eh
Thermal correction to Gibbs Free Energy 0.297137 Eh
Sum of electronic and zero-point Energies -1074.100796 Eh
Sum of electronic and thermal Energies -1074.080970 Eh
Sum of electronic and thermal Enthalpies -1074.080026 Eh
Sum of electronic and thermal Free Energies -1074.150806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 0.2521 -1.7991 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8516 -129.7478 -164.0706 0.7628 -15.3997 6.9105

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