GENERAL INFO

Title: 000175363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105565
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: -613.136401929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8381 1.0423 -0.0777 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9712 -77.0888 -79.1059 3.2538 -0.9756 -0.0344

JOB |

Energies

Energy Value Units
SCF Done: -613.136379962 Eh
Zero-point correction 0.197605 Eh
Thermal correction to Energy 0.210883 Eh
Thermal correction to Enthalpy 0.211827 Eh
Thermal correction to Gibbs Free Energy 0.156360 Eh
Sum of electronic and zero-point Energies -612.938775 Eh
Sum of electronic and thermal Energies -612.925497 Eh
Sum of electronic and thermal Enthalpies -612.924553 Eh
Sum of electronic and thermal Free Energies -612.980020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8207 1.0249 0.3235 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3351 -77.2208 -79.1907 -2.9397 -0.0523 0.0413

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