GENERAL INFO

Title: 000078060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -537.049479894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 -1.6538 0.2226 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9257 -72.2627 -66.4175 -5.4479 0.8295 5.1638

JOB |

Energies

Energy Value Units
SCF Done: -537.049499488 Eh
Zero-point correction 0.189262 Eh
Thermal correction to Energy 0.200097 Eh
Thermal correction to Enthalpy 0.201042 Eh
Thermal correction to Gibbs Free Energy 0.151441 Eh
Sum of electronic and zero-point Energies -536.860237 Eh
Sum of electronic and thermal Energies -536.849402 Eh
Sum of electronic and thermal Enthalpies -536.848458 Eh
Sum of electronic and thermal Free Energies -536.898059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -1.6663 0.2932 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7282 -72.0143 -66.9316 -5.1119 1.1150 5.4131

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