GENERAL INFO

Title: 000223136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.055370521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3383 -3.5553 0.1247 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6902 -70.5656 -61.6652 -9.0400 0.1451 -0.4379

JOB |

Energies

Energy Value Units
SCF Done: -537.055265596 Eh
Zero-point correction 0.188111 Eh
Thermal correction to Energy 0.198673 Eh
Thermal correction to Enthalpy 0.199617 Eh
Thermal correction to Gibbs Free Energy 0.151139 Eh
Sum of electronic and zero-point Energies -536.867154 Eh
Sum of electronic and thermal Energies -536.856593 Eh
Sum of electronic and thermal Enthalpies -536.855649 Eh
Sum of electronic and thermal Free Energies -536.904127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4715 3.1255 1.4070 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6073 -68.1952 -63.8032 9.0056 4.2969 -3.8420

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