GENERAL INFO

Title: 000235617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2
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: -998.264613108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 -1.0248 0.3927 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6252 -131.6314 -130.1964 -0.0651 -0.0843 -8.8420

JOB |

Energies

Energy Value Units
SCF Done: -998.264583433 Eh
Zero-point correction 0.334625 Eh
Thermal correction to Energy 0.352881 Eh
Thermal correction to Enthalpy 0.353825 Eh
Thermal correction to Gibbs Free Energy 0.287082 Eh
Sum of electronic and zero-point Energies -997.929958 Eh
Sum of electronic and thermal Energies -997.911702 Eh
Sum of electronic and thermal Enthalpies -997.910758 Eh
Sum of electronic and thermal Free Energies -997.977502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2933 -1.2519 -0.3039 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4244 -122.4197 -139.6728 2.0503 1.2210 0.4534

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