GENERAL INFO

Title: 000223834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O3
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: -994.908211365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 -0.1959 4.6499 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3906 -120.6165 -134.8763 0.4944 -6.9034 2.3915

JOB |

Energies

Energy Value Units
SCF Done: -994.908147225 Eh
Zero-point correction 0.279979 Eh
Thermal correction to Energy 0.298326 Eh
Thermal correction to Enthalpy 0.299270 Eh
Thermal correction to Gibbs Free Energy 0.232238 Eh
Sum of electronic and zero-point Energies -994.628168 Eh
Sum of electronic and thermal Energies -994.609821 Eh
Sum of electronic and thermal Enthalpies -994.608877 Eh
Sum of electronic and thermal Free Energies -994.675910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0965 0.6219 -4.6181 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3306 -120.9788 -133.7828 0.1304 7.6193 2.3948

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