GENERAL INFO

Title: 000249960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152921
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: -960.219565263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 -0.2974 -1.8909 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4637 -133.2563 -128.0049 5.0437 3.7554 1.4572

JOB |

Energies

Energy Value Units
SCF Done: -960.219566105 Eh
Zero-point correction 0.326449 Eh
Thermal correction to Energy 0.346140 Eh
Thermal correction to Enthalpy 0.347085 Eh
Thermal correction to Gibbs Free Energy 0.274333 Eh
Sum of electronic and zero-point Energies -959.893117 Eh
Sum of electronic and thermal Energies -959.873426 Eh
Sum of electronic and thermal Enthalpies -959.872481 Eh
Sum of electronic and thermal Free Energies -959.945233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1850 -1.5807 -1.0979 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8378 -128.4245 -132.2716 6.7229 -0.4556 2.7969

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