GENERAL INFO

Title: 000235576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8O5
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: -951.389433642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3188 -1.4067 -0.0389 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5571 -124.5555 -114.8723 -18.0092 0.0375 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -951.389439284 Eh
Zero-point correction 0.193440 Eh
Thermal correction to Energy 0.208589 Eh
Thermal correction to Enthalpy 0.209533 Eh
Thermal correction to Gibbs Free Energy 0.149883 Eh
Sum of electronic and zero-point Energies -951.195999 Eh
Sum of electronic and thermal Energies -951.180850 Eh
Sum of electronic and thermal Enthalpies -951.179906 Eh
Sum of electronic and thermal Free Energies -951.239556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3237 1.3956 0.0069 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0228 -124.3567 -114.8701 -17.8995 -0.0306 -0.0318

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