GENERAL INFO

Title: 000066600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39304
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: -575.101707427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7805 3.9322 1.0599 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3537 -73.4122 -74.2042 2.8656 -4.8165 -0.4524

JOB |

Energies

Energy Value Units
SCF Done: -575.101729341 Eh
Zero-point correction 0.191363 Eh
Thermal correction to Energy 0.204485 Eh
Thermal correction to Enthalpy 0.205429 Eh
Thermal correction to Gibbs Free Energy 0.150646 Eh
Sum of electronic and zero-point Energies -574.910367 Eh
Sum of electronic and thermal Energies -574.897245 Eh
Sum of electronic and thermal Enthalpies -574.896301 Eh
Sum of electronic and thermal Free Energies -574.951083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2481 3.7727 -0.6848 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4850 -74.4733 -74.1227 -0.1755 -4.6464 -0.3052

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