GENERAL INFO

Title: 000183237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.207303708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 0.4979 -0.6771 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3946 -120.7936 -136.9614 -8.1260 4.9797 -4.7169

JOB |

Energies

Energy Value Units
SCF Done: -960.207309794 Eh
Zero-point correction 0.328423 Eh
Thermal correction to Energy 0.347120 Eh
Thermal correction to Enthalpy 0.348064 Eh
Thermal correction to Gibbs Free Energy 0.282654 Eh
Sum of electronic and zero-point Energies -959.878887 Eh
Sum of electronic and thermal Energies -959.860190 Eh
Sum of electronic and thermal Enthalpies -959.859246 Eh
Sum of electronic and thermal Free Energies -959.924656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3706 0.5278 -0.6894 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0692 -121.0192 -136.8846 -8.2147 5.0067 -4.8144

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