GENERAL INFO

Title: 000161525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -649.066166228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3513 1.3561 -1.2806 1.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5783 -69.9396 -82.7113 -2.2612 4.5636 1.1517

JOB |

Energies

Energy Value Units
SCF Done: -649.066154152 Eh
Zero-point correction 0.174878 Eh
Thermal correction to Energy 0.187646 Eh
Thermal correction to Enthalpy 0.188590 Eh
Thermal correction to Gibbs Free Energy 0.133186 Eh
Sum of electronic and zero-point Energies -648.891276 Eh
Sum of electronic and thermal Energies -648.878509 Eh
Sum of electronic and thermal Enthalpies -648.877564 Eh
Sum of electronic and thermal Free Energies -648.932968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3672 1.2910 1.3418 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5818 -69.8431 -82.8519 1.9675 4.6031 -0.5487

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