GENERAL INFO

Title: 000186970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -999.230433961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 -1.1198 0.5955 1.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0628 -140.1385 -138.8502 -1.9452 -2.1676 -0.4136

JOB |

Energies

Energy Value Units
SCF Done: -999.230390798 Eh
Zero-point correction 0.341474 Eh
Thermal correction to Energy 0.360695 Eh
Thermal correction to Enthalpy 0.361639 Eh
Thermal correction to Gibbs Free Energy 0.293878 Eh
Sum of electronic and zero-point Energies -998.888917 Eh
Sum of electronic and thermal Energies -998.869696 Eh
Sum of electronic and thermal Enthalpies -998.868752 Eh
Sum of electronic and thermal Free Energies -998.936512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0092 -1.0235 0.5693 1.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7520 -140.3664 -138.9517 -0.3572 -1.9288 -0.7930

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