GENERAL INFO

Title: 000290631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182482
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: -575.022919878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2064 -0.1417 1.4831 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3390 -63.7779 -75.1372 1.0606 0.8126 0.0575

JOB |

Energies

Energy Value Units
SCF Done: -575.022875336 Eh
Zero-point correction 0.190589 Eh
Thermal correction to Energy 0.203273 Eh
Thermal correction to Enthalpy 0.204217 Eh
Thermal correction to Gibbs Free Energy 0.151820 Eh
Sum of electronic and zero-point Energies -574.832286 Eh
Sum of electronic and thermal Energies -574.819602 Eh
Sum of electronic and thermal Enthalpies -574.818658 Eh
Sum of electronic and thermal Free Energies -574.871056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 0.3493 -1.4346 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2115 -64.0422 -74.9902 -0.9414 -1.0734 1.7006

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