GENERAL INFO

Title: 000259641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O
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: -847.014244848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 0.2695 0.7098 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8416 -114.4856 -123.5253 4.2630 -6.1775 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -847.014231896 Eh
Zero-point correction 0.317496 Eh
Thermal correction to Energy 0.335145 Eh
Thermal correction to Enthalpy 0.336089 Eh
Thermal correction to Gibbs Free Energy 0.268810 Eh
Sum of electronic and zero-point Energies -846.696736 Eh
Sum of electronic and thermal Energies -846.679087 Eh
Sum of electronic and thermal Enthalpies -846.678143 Eh
Sum of electronic and thermal Free Energies -846.745422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2466 -0.1695 -0.7825 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6590 -114.6093 -123.6345 -4.9672 5.3196 0.9976

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