GENERAL INFO

Title: 000161819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.061725241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 -1.4232 -2.6600 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8401 -68.7265 -70.1704 1.7667 1.0910 -1.6370

JOB |

Energies

Energy Value Units
SCF Done: -575.061717132 Eh
Zero-point correction 0.191705 Eh
Thermal correction to Energy 0.204454 Eh
Thermal correction to Enthalpy 0.205398 Eh
Thermal correction to Gibbs Free Energy 0.150300 Eh
Sum of electronic and zero-point Energies -574.870012 Eh
Sum of electronic and thermal Energies -574.857263 Eh
Sum of electronic and thermal Enthalpies -574.856319 Eh
Sum of electronic and thermal Free Energies -574.911417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 -1.2927 2.7135 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5593 -69.1209 -70.0905 -2.4507 0.6286 1.5805

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