GENERAL INFO

Title: 000110692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88909
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: -649.050308906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 1.7253 -1.4257 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3659 -82.2666 -72.8406 3.3538 9.2330 -6.2657

JOB |

Energies

Energy Value Units
SCF Done: -649.050295445 Eh
Zero-point correction 0.175684 Eh
Thermal correction to Energy 0.187678 Eh
Thermal correction to Enthalpy 0.188622 Eh
Thermal correction to Gibbs Free Energy 0.136986 Eh
Sum of electronic and zero-point Energies -648.874612 Eh
Sum of electronic and thermal Energies -648.862618 Eh
Sum of electronic and thermal Enthalpies -648.861673 Eh
Sum of electronic and thermal Free Energies -648.913309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0737 0.8353 1.9590 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9289 -78.7063 -78.4916 -8.4976 1.7419 6.8615

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