GENERAL INFO

Title: 000092345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.161576231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1934 0.5672 0.5912 1.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7837 -75.6214 -76.7932 4.8235 11.3054 -1.1243

JOB |

Energies

Energy Value Units
SCF Done: -613.161543073 Eh
Zero-point correction 0.197697 Eh
Thermal correction to Energy 0.211152 Eh
Thermal correction to Enthalpy 0.212097 Eh
Thermal correction to Gibbs Free Energy 0.155965 Eh
Sum of electronic and zero-point Energies -612.963846 Eh
Sum of electronic and thermal Energies -612.950391 Eh
Sum of electronic and thermal Enthalpies -612.949446 Eh
Sum of electronic and thermal Free Energies -613.005578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 -0.8752 -0.2097 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4933 -75.6663 -74.9471 12.3431 -1.2915 -0.1434

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