GENERAL INFO

Title: 000024123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17837
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: -687.139868906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.2980 0.0007 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8204 -77.6563 -85.5011 0.0005 1.7578 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -687.139863533 Eh
Zero-point correction 0.181986 Eh
Thermal correction to Energy 0.194982 Eh
Thermal correction to Enthalpy 0.195926 Eh
Thermal correction to Gibbs Free Energy 0.139013 Eh
Sum of electronic and zero-point Energies -686.957878 Eh
Sum of electronic and thermal Energies -686.944881 Eh
Sum of electronic and thermal Enthalpies -686.943937 Eh
Sum of electronic and thermal Free Energies -687.000851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.2983 -0.0005 1.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6561 -77.1722 -85.6654 -0.0024 0.0177 -0.0008

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