GENERAL INFO

Title: 000010167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 5
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: -876.403428295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 4.1179 -0.9200 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7816 -109.6769 -104.7317 6.6586 1.6029 -3.2664

JOB |

Energies

Energy Value Units
SCF Done: -876.403413242 Eh
Zero-point correction 0.202203 Eh
Thermal correction to Energy 0.217602 Eh
Thermal correction to Enthalpy 0.218546 Eh
Thermal correction to Gibbs Free Energy 0.159493 Eh
Sum of electronic and zero-point Energies -876.201210 Eh
Sum of electronic and thermal Energies -876.185811 Eh
Sum of electronic and thermal Enthalpies -876.184867 Eh
Sum of electronic and thermal Free Energies -876.243920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4520 4.1377 0.7308 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3438 -109.1612 -105.1812 -7.7457 1.3917 3.3397

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