GENERAL INFO

Title: 000260509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O4
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: -801.269500940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1090 -3.4112 0.3973 7.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8478 -105.3176 -97.0014 3.2651 3.2958 -4.2885

JOB |

Energies

Energy Value Units
SCF Done: -801.269469332 Eh
Zero-point correction 0.196052 Eh
Thermal correction to Energy 0.211463 Eh
Thermal correction to Enthalpy 0.212407 Eh
Thermal correction to Gibbs Free Energy 0.151076 Eh
Sum of electronic and zero-point Energies -801.073418 Eh
Sum of electronic and thermal Energies -801.058006 Eh
Sum of electronic and thermal Enthalpies -801.057062 Eh
Sum of electronic and thermal Free Energies -801.118394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2357 -3.1979 0.0194 7.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8458 -105.2587 -97.2717 2.1572 5.0266 -4.8955

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