GENERAL INFO

Title: 000093142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59500
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: -687.121585167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1525 -4.6397 0.4517 4.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2231 -89.5097 -81.3273 3.8613 1.4637 6.6752

JOB |

Energies

Energy Value Units
SCF Done: -687.121600702 Eh
Zero-point correction 0.181136 Eh
Thermal correction to Energy 0.193515 Eh
Thermal correction to Enthalpy 0.194459 Eh
Thermal correction to Gibbs Free Energy 0.143165 Eh
Sum of electronic and zero-point Energies -686.940465 Eh
Sum of electronic and thermal Energies -686.928086 Eh
Sum of electronic and thermal Enthalpies -686.927141 Eh
Sum of electronic and thermal Free Energies -686.978436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 -4.6828 0.4536 4.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7115 -89.6895 -81.4241 2.0419 1.4235 6.6551

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