GENERAL INFO

Title: 000192407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -650.233429424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7096 -1.7317 -0.0157 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3995 -84.6036 -77.7164 14.7433 0.0734 -0.0703

JOB |

Energies

Energy Value Units
SCF Done: -650.233428653 Eh
Zero-point correction 0.194492 Eh
Thermal correction to Energy 0.208981 Eh
Thermal correction to Enthalpy 0.209925 Eh
Thermal correction to Gibbs Free Energy 0.151514 Eh
Sum of electronic and zero-point Energies -650.038937 Eh
Sum of electronic and thermal Energies -650.024447 Eh
Sum of electronic and thermal Enthalpies -650.023503 Eh
Sum of electronic and thermal Free Energies -650.081915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6881 -1.7650 0.0005 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7626 -84.9743 -77.7158 14.2722 0.0027 0.0031

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