GENERAL INFO

Title: 000293134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.081211573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9956 -4.4212 -0.7768 6.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2553 -145.0806 -135.2185 7.5111 -3.2155 -3.2963

JOB |

Energies

Energy Value Units
SCF Done: -996.081205841 Eh
Zero-point correction 0.301626 Eh
Thermal correction to Energy 0.321341 Eh
Thermal correction to Enthalpy 0.322285 Eh
Thermal correction to Gibbs Free Energy 0.249574 Eh
Sum of electronic and zero-point Energies -995.779579 Eh
Sum of electronic and thermal Energies -995.759865 Eh
Sum of electronic and thermal Enthalpies -995.758921 Eh
Sum of electronic and thermal Free Energies -995.831631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0586 -4.3649 0.7686 6.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0423 -145.4306 -135.2801 -6.9446 -3.9404 3.7709

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