GENERAL INFO

Title: 000241887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146856
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: -687.103957492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 4.7536 0.6456 5.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7022 -84.2596 -83.6479 -5.9825 -4.6654 1.8506

JOB |

Energies

Energy Value Units
SCF Done: -687.103916038 Eh
Zero-point correction 0.179883 Eh
Thermal correction to Energy 0.193349 Eh
Thermal correction to Enthalpy 0.194293 Eh
Thermal correction to Gibbs Free Energy 0.137654 Eh
Sum of electronic and zero-point Energies -686.924033 Eh
Sum of electronic and thermal Energies -686.910567 Eh
Sum of electronic and thermal Enthalpies -686.909623 Eh
Sum of electronic and thermal Free Energies -686.966262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8235 4.3092 -1.4261 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4238 -81.7998 -85.1115 -9.5695 -1.4911 1.5254

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