GENERAL INFO

Title: 000255798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O5
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: -952.564761288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 2.1382 -2.6875 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3061 -105.3799 -118.3121 6.1272 11.0310 2.9419

JOB |

Energies

Energy Value Units
SCF Done: -952.564742914 Eh
Zero-point correction 0.214006 Eh
Thermal correction to Energy 0.231158 Eh
Thermal correction to Enthalpy 0.232102 Eh
Thermal correction to Gibbs Free Energy 0.166543 Eh
Sum of electronic and zero-point Energies -952.350737 Eh
Sum of electronic and thermal Energies -952.333585 Eh
Sum of electronic and thermal Enthalpies -952.332641 Eh
Sum of electronic and thermal Free Energies -952.398200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0603 -1.0228 3.2802 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0337 -105.5797 -118.6303 -9.5458 -8.4444 -2.2361

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