GENERAL INFO

Title: 000141513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73299
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: -648.998320111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6686 3.2645 2.1510 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9784 -61.6561 -76.7831 10.1475 -4.6188 -2.2819

JOB |

Energies

Energy Value Units
SCF Done: -648.998284255 Eh
Zero-point correction 0.172895 Eh
Thermal correction to Energy 0.186400 Eh
Thermal correction to Enthalpy 0.187344 Eh
Thermal correction to Gibbs Free Energy 0.132582 Eh
Sum of electronic and zero-point Energies -648.825390 Eh
Sum of electronic and thermal Energies -648.811884 Eh
Sum of electronic and thermal Enthalpies -648.810940 Eh
Sum of electronic and thermal Free Energies -648.865703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3682 -3.8751 1.7266 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0333 -64.4652 -78.1107 13.0618 5.0317 0.9104

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