GENERAL INFO

Title: 000068437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43511
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: -687.074833964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3206 -4.2206 -0.6750 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6960 -77.9678 -79.4099 -16.2759 -5.2078 -4.2689

JOB |

Energies

Energy Value Units
SCF Done: -687.074860548 Eh
Zero-point correction 0.180563 Eh
Thermal correction to Energy 0.193806 Eh
Thermal correction to Enthalpy 0.194750 Eh
Thermal correction to Gibbs Free Energy 0.140546 Eh
Sum of electronic and zero-point Energies -686.894298 Eh
Sum of electronic and thermal Energies -686.881054 Eh
Sum of electronic and thermal Enthalpies -686.880110 Eh
Sum of electronic and thermal Free Energies -686.934315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -4.4088 -0.6761 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3146 -79.9853 -79.4685 -16.7819 -4.7385 -4.8736

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