GENERAL INFO

Title: 000236553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O5
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: -877.608869571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4413 3.9356 1.4597 6.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8601 -98.8694 -103.8603 -9.2633 1.6346 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -877.608895530 Eh
Zero-point correction 0.224076 Eh
Thermal correction to Energy 0.239920 Eh
Thermal correction to Enthalpy 0.240865 Eh
Thermal correction to Gibbs Free Energy 0.178557 Eh
Sum of electronic and zero-point Energies -877.384819 Eh
Sum of electronic and thermal Energies -877.368975 Eh
Sum of electronic and thermal Enthalpies -877.368031 Eh
Sum of electronic and thermal Free Energies -877.430339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 -6.6927 -1.3943 6.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6375 -117.1660 -103.5790 5.1717 -3.2255 -0.3774

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