GENERAL INFO

Title: 000127295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67674
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: -686.856738199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2555 -0.9450 -0.8509 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1288 -87.6075 -81.2095 -4.6375 13.1618 0.8013

JOB |

Energies

Energy Value Units
SCF Done: -686.856732501 Eh
Zero-point correction 0.174877 Eh
Thermal correction to Energy 0.190555 Eh
Thermal correction to Enthalpy 0.191499 Eh
Thermal correction to Gibbs Free Energy 0.126981 Eh
Sum of electronic and zero-point Energies -686.681855 Eh
Sum of electronic and thermal Energies -686.666178 Eh
Sum of electronic and thermal Enthalpies -686.665233 Eh
Sum of electronic and thermal Free Energies -686.729751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2597 1.2549 -0.1554 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1392 -85.1546 -84.2427 4.4829 -13.2558 -3.2679

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