GENERAL INFO

Title: 000221116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130256
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: -952.565858364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6327 2.7661 -4.0932 5.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1571 -106.4423 -112.9828 -1.7571 -0.3805 6.0384

JOB |

Energies

Energy Value Units
SCF Done: -952.565871696 Eh
Zero-point correction 0.214194 Eh
Thermal correction to Energy 0.231262 Eh
Thermal correction to Enthalpy 0.232206 Eh
Thermal correction to Gibbs Free Energy 0.167030 Eh
Sum of electronic and zero-point Energies -952.351678 Eh
Sum of electronic and thermal Energies -952.334610 Eh
Sum of electronic and thermal Enthalpies -952.333665 Eh
Sum of electronic and thermal Free Energies -952.398842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6718 2.8965 3.9763 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5313 -108.3283 -111.7535 1.1333 -1.8717 -6.7922

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