GENERAL INFO

Title: 000299154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2
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: -960.221528797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 0.9529 1.8065 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1252 -132.5887 -125.2656 -4.3671 -0.6185 0.3066

JOB |

Energies

Energy Value Units
SCF Done: -960.221498656 Eh
Zero-point correction 0.325660 Eh
Thermal correction to Energy 0.345689 Eh
Thermal correction to Enthalpy 0.346633 Eh
Thermal correction to Gibbs Free Energy 0.273814 Eh
Sum of electronic and zero-point Energies -959.895839 Eh
Sum of electronic and thermal Energies -959.875810 Eh
Sum of electronic and thermal Enthalpies -959.874865 Eh
Sum of electronic and thermal Free Energies -959.947684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 1.1378 1.7162 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3781 -132.0361 -125.4933 -5.0609 -0.2574 1.0298

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