GENERAL INFO

Title: 000164720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100441
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: -687.141792049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 0.4801 0.0000 1.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2626 -85.8350 -82.0133 15.4063 -0.0016 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -687.141811681 Eh
Zero-point correction 0.181411 Eh
Thermal correction to Energy 0.194758 Eh
Thermal correction to Enthalpy 0.195702 Eh
Thermal correction to Gibbs Free Energy 0.140002 Eh
Sum of electronic and zero-point Energies -686.960401 Eh
Sum of electronic and thermal Energies -686.947054 Eh
Sum of electronic and thermal Enthalpies -686.946110 Eh
Sum of electronic and thermal Free Energies -687.001810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -0.4480 0.0000 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6866 -86.6414 -82.0137 14.7556 0.0013 0.0010

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