GENERAL INFO

Title: 000258158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161222
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: -575.072560797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8425 0.1347 -3.1285 4.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6545 -85.9341 -70.3335 -1.4974 -5.5239 1.1274

JOB |

Energies

Energy Value Units
SCF Done: -575.072566005 Eh
Zero-point correction 0.190178 Eh
Thermal correction to Energy 0.201971 Eh
Thermal correction to Enthalpy 0.202915 Eh
Thermal correction to Gibbs Free Energy 0.151687 Eh
Sum of electronic and zero-point Energies -574.882388 Eh
Sum of electronic and thermal Energies -574.870595 Eh
Sum of electronic and thermal Enthalpies -574.869651 Eh
Sum of electronic and thermal Free Energies -574.920879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9292 0.0476 -3.0211 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9896 -86.0903 -70.1212 -0.0739 6.1908 0.0100

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