GENERAL INFO

Title: 000216794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O5
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: -876.422274046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8836 -0.2214 -1.7672 6.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4027 -112.6481 -103.7181 -3.0440 14.3205 -4.5013

JOB |

Energies

Energy Value Units
SCF Done: -876.422239852 Eh
Zero-point correction 0.202067 Eh
Thermal correction to Energy 0.217700 Eh
Thermal correction to Enthalpy 0.218644 Eh
Thermal correction to Gibbs Free Energy 0.159335 Eh
Sum of electronic and zero-point Energies -876.220173 Eh
Sum of electronic and thermal Energies -876.204540 Eh
Sum of electronic and thermal Enthalpies -876.203595 Eh
Sum of electronic and thermal Free Energies -876.262905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0507 -0.6654 -0.8597 6.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7292 -114.7637 -104.2572 1.8072 11.6229 0.9243

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