GENERAL INFO

Title: 000253806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O3
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: -1033.00138242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2302 4.7622 0.7043 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9846 -134.2296 -130.6221 -15.6856 0.9157 -2.3777

JOB |

Energies

Energy Value Units
SCF Done: -1033.00135580 Eh
Zero-point correction 0.286557 Eh
Thermal correction to Energy 0.305531 Eh
Thermal correction to Enthalpy 0.306475 Eh
Thermal correction to Gibbs Free Energy 0.237192 Eh
Sum of electronic and zero-point Energies -1032.714799 Eh
Sum of electronic and thermal Energies -1032.695825 Eh
Sum of electronic and thermal Enthalpies -1032.694880 Eh
Sum of electronic and thermal Free Energies -1032.764163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -4.7015 -1.0972 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4064 -135.7798 -129.8561 -14.1607 -6.1679 0.0981

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