GENERAL INFO

Title: 000235110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.443983555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 2.2931 1.9324 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9830 -120.0287 -94.7253 9.2665 7.9190 -5.8555

JOB |

Energies

Energy Value Units
SCF Done: -803.443933008 Eh
Zero-point correction 0.229864 Eh
Thermal correction to Energy 0.244362 Eh
Thermal correction to Enthalpy 0.245306 Eh
Thermal correction to Gibbs Free Energy 0.187322 Eh
Sum of electronic and zero-point Energies -803.214069 Eh
Sum of electronic and thermal Energies -803.199571 Eh
Sum of electronic and thermal Enthalpies -803.198627 Eh
Sum of electronic and thermal Free Energies -803.256611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4297 -2.3360 -1.8684 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4814 -119.7057 -94.4690 -10.3334 -7.8301 -4.9068

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