GENERAL INFO

Title: 000226650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143839
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: -877.608987490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 1.4127 0.5910 1.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1153 -102.9999 -104.1274 5.1834 2.1446 -1.6452

JOB |

Energies

Energy Value Units
SCF Done: -877.608983746 Eh
Zero-point correction 0.223524 Eh
Thermal correction to Energy 0.240660 Eh
Thermal correction to Enthalpy 0.241604 Eh
Thermal correction to Gibbs Free Energy 0.176410 Eh
Sum of electronic and zero-point Energies -877.385460 Eh
Sum of electronic and thermal Energies -877.368324 Eh
Sum of electronic and thermal Enthalpies -877.367379 Eh
Sum of electronic and thermal Free Energies -877.432573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2299 -1.3371 0.6302 1.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6590 -103.0522 -104.4493 4.5036 -1.7685 1.7644

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