GENERAL INFO

Title: 000007175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3013
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: -613.171093352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 -0.6870 -0.0018 1.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3311 -80.4743 -78.8373 11.7231 -0.0235 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -613.171087268 Eh
Zero-point correction 0.199276 Eh
Thermal correction to Energy 0.212334 Eh
Thermal correction to Enthalpy 0.213278 Eh
Thermal correction to Gibbs Free Energy 0.158425 Eh
Sum of electronic and zero-point Energies -612.971811 Eh
Sum of electronic and thermal Energies -612.958754 Eh
Sum of electronic and thermal Enthalpies -612.957810 Eh
Sum of electronic and thermal Free Energies -613.012662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 -0.6923 0.0025 1.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9360 -80.6613 -78.8373 -11.4555 -0.0223 0.0078

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