GENERAL INFO

Title: 000015719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.906178689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1429 0.5421 -0.2750 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9006 -72.0944 -68.8202 6.4701 3.6969 -1.3329

JOB |

Energies

Energy Value Units
SCF Done: -573.906183500 Eh
Zero-point correction 0.171518 Eh
Thermal correction to Energy 0.183015 Eh
Thermal correction to Enthalpy 0.183959 Eh
Thermal correction to Gibbs Free Energy 0.132040 Eh
Sum of electronic and zero-point Energies -573.734666 Eh
Sum of electronic and thermal Energies -573.723168 Eh
Sum of electronic and thermal Enthalpies -573.722224 Eh
Sum of electronic and thermal Free Energies -573.774143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1859 -0.2618 -0.3396 2.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2035 -70.8724 -68.4909 8.3709 -2.4226 0.5364

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