GENERAL INFO

Title: 000048373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30425
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: -687.063198312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5830 -2.6134 -0.0874 5.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1237 -80.6233 -81.7779 11.2943 -0.5405 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -687.063199658 Eh
Zero-point correction 0.180261 Eh
Thermal correction to Energy 0.193588 Eh
Thermal correction to Enthalpy 0.194532 Eh
Thermal correction to Gibbs Free Energy 0.139494 Eh
Sum of electronic and zero-point Energies -686.882939 Eh
Sum of electronic and thermal Energies -686.869612 Eh
Sum of electronic and thermal Enthalpies -686.868667 Eh
Sum of electronic and thermal Free Energies -686.923705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1746 -3.1813 0.5403 5.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9475 -83.0261 -81.4251 -10.0503 -1.5713 -0.9873

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