GENERAL INFO

Title: 000177459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4
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: -687.129653494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6921 0.6677 0.8028 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3451 -70.5227 -84.7890 -1.0194 0.4919 6.2843

JOB |

Energies

Energy Value Units
SCF Done: -687.129644043 Eh
Zero-point correction 0.181055 Eh
Thermal correction to Energy 0.194447 Eh
Thermal correction to Enthalpy 0.195391 Eh
Thermal correction to Gibbs Free Energy 0.139118 Eh
Sum of electronic and zero-point Energies -686.948589 Eh
Sum of electronic and thermal Energies -686.935197 Eh
Sum of electronic and thermal Enthalpies -686.934253 Eh
Sum of electronic and thermal Free Energies -686.990526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 -0.8404 -0.6477 1.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0637 -68.3659 -86.8357 0.9560 0.3263 2.3441

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