GENERAL INFO

Title: 000210152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -572.923897430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2227 0.6228 -1.1595 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5507 -67.2585 -65.2945 2.9556 1.8338 -1.6832

JOB |

Energies

Energy Value Units
SCF Done: -572.923876397 Eh
Zero-point correction 0.161573 Eh
Thermal correction to Energy 0.174062 Eh
Thermal correction to Enthalpy 0.175006 Eh
Thermal correction to Gibbs Free Energy 0.120393 Eh
Sum of electronic and zero-point Energies -572.762303 Eh
Sum of electronic and thermal Energies -572.749814 Eh
Sum of electronic and thermal Enthalpies -572.748870 Eh
Sum of electronic and thermal Free Energies -572.803484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 1.1766 -0.4744 1.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6925 -64.8636 -67.9910 -0.3821 2.7288 -1.2885

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