GENERAL INFO

Title: 000274403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169974
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: -923.086698387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2132 -2.4776 -1.4003 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2944 -125.2906 -131.5825 4.0264 9.8310 2.5330

JOB |

Energies

Energy Value Units
SCF Done: -923.086694287 Eh
Zero-point correction 0.328110 Eh
Thermal correction to Energy 0.347115 Eh
Thermal correction to Enthalpy 0.348059 Eh
Thermal correction to Gibbs Free Energy 0.277404 Eh
Sum of electronic and zero-point Energies -922.758585 Eh
Sum of electronic and thermal Energies -922.739580 Eh
Sum of electronic and thermal Enthalpies -922.738636 Eh
Sum of electronic and thermal Free Energies -922.809290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 -2.5245 -1.3184 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4429 -125.3060 -131.3807 4.1577 9.9434 2.2205

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