GENERAL INFO

Title: 000291942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.820119129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6314 0.1596 -0.3646 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7789 -111.4696 -121.8904 -2.3627 -1.6872 1.2647

JOB |

Energies

Energy Value Units
SCF Done: -845.820095065 Eh
Zero-point correction 0.294746 Eh
Thermal correction to Energy 0.311583 Eh
Thermal correction to Enthalpy 0.312527 Eh
Thermal correction to Gibbs Free Energy 0.250762 Eh
Sum of electronic and zero-point Energies -845.525349 Eh
Sum of electronic and thermal Energies -845.508512 Eh
Sum of electronic and thermal Enthalpies -845.507568 Eh
Sum of electronic and thermal Free Energies -845.569333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6232 0.3015 -0.3056 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1223 -111.8549 -121.9965 -2.1918 -1.3757 0.9534

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