GENERAL INFO

Title: 000229845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.053584473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 7.1869 -0.3694 7.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4573 -86.3006 -81.1240 -11.8365 -1.5044 -1.6068

JOB |

Energies

Energy Value Units
SCF Done: -687.053577161 Eh
Zero-point correction 0.181019 Eh
Thermal correction to Energy 0.193763 Eh
Thermal correction to Enthalpy 0.194708 Eh
Thermal correction to Gibbs Free Energy 0.140615 Eh
Sum of electronic and zero-point Energies -686.872558 Eh
Sum of electronic and thermal Energies -686.859814 Eh
Sum of electronic and thermal Enthalpies -686.858870 Eh
Sum of electronic and thermal Free Energies -686.912962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0748 -7.2139 -0.2199 7.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7919 -87.1754 -81.2679 -10.8984 1.5440 0.8775

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