GENERAL INFO

Title: 000279276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175534
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: -923.086895687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1449 0.9076 -1.8562 2.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8518 -123.4118 -135.7965 -4.8608 3.8044 -2.4495

JOB |

Energies

Energy Value Units
SCF Done: -923.086888092 Eh
Zero-point correction 0.327750 Eh
Thermal correction to Energy 0.346599 Eh
Thermal correction to Enthalpy 0.347543 Eh
Thermal correction to Gibbs Free Energy 0.279058 Eh
Sum of electronic and zero-point Energies -922.759139 Eh
Sum of electronic and thermal Energies -922.740289 Eh
Sum of electronic and thermal Enthalpies -922.739345 Eh
Sum of electronic and thermal Free Energies -922.807830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2287 -1.0266 -1.6883 2.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4125 -122.6047 -135.9406 -4.9630 -3.3112 1.3039

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