GENERAL INFO

Title: 000296701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.107708781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6013 -0.8339 2.8524 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3169 -119.1731 -129.5877 -12.7246 4.4527 -6.4829

JOB |

Energies

Energy Value Units
SCF Done: -923.107737840 Eh
Zero-point correction 0.326802 Eh
Thermal correction to Energy 0.345864 Eh
Thermal correction to Enthalpy 0.346808 Eh
Thermal correction to Gibbs Free Energy 0.276769 Eh
Sum of electronic and zero-point Energies -922.780935 Eh
Sum of electronic and thermal Energies -922.761874 Eh
Sum of electronic and thermal Enthalpies -922.760930 Eh
Sum of electronic and thermal Free Energies -922.830968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 2.7847 1.8899 3.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8467 -131.0831 -133.0674 -6.2449 -2.3001 2.2033

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