GENERAL INFO

Title: 000274454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.092823762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9364 2.1484 -0.5947 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4038 -69.9063 -78.6780 2.2107 -3.1455 3.5309

JOB |

Energies

Energy Value Units
SCF Done: -575.092781507 Eh
Zero-point correction 0.192153 Eh
Thermal correction to Energy 0.204712 Eh
Thermal correction to Enthalpy 0.205656 Eh
Thermal correction to Gibbs Free Energy 0.152515 Eh
Sum of electronic and zero-point Energies -574.900629 Eh
Sum of electronic and thermal Energies -574.888069 Eh
Sum of electronic and thermal Enthalpies -574.887125 Eh
Sum of electronic and thermal Free Energies -574.940266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1846 -2.0628 0.4347 2.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5361 -76.2514 -73.3756 2.4214 3.0594 -4.9300

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