GENERAL INFO

Title: 000012479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12739
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: -687.114551622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.5376 0.0001 0.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8338 -61.0218 -90.9401 0.0166 -12.8590 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -687.114572554 Eh
Zero-point correction 0.178124 Eh
Thermal correction to Energy 0.192469 Eh
Thermal correction to Enthalpy 0.193413 Eh
Thermal correction to Gibbs Free Energy 0.134011 Eh
Sum of electronic and zero-point Energies -686.936449 Eh
Sum of electronic and thermal Energies -686.922104 Eh
Sum of electronic and thermal Enthalpies -686.921159 Eh
Sum of electronic and thermal Free Energies -686.980561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 0.0001 -0.0001 0.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1486 -72.1782 -92.5955 -0.0003 0.0005 11.5894

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