GENERAL INFO

Title: 000226643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143846
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: -537.052482435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1591 0.7559 -1.6257 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7650 -64.9946 -64.2434 5.2019 5.4999 3.2310

JOB |

Energies

Energy Value Units
SCF Done: -537.052491971 Eh
Zero-point correction 0.189125 Eh
Thermal correction to Energy 0.200345 Eh
Thermal correction to Enthalpy 0.201289 Eh
Thermal correction to Gibbs Free Energy 0.150956 Eh
Sum of electronic and zero-point Energies -536.863367 Eh
Sum of electronic and thermal Energies -536.852147 Eh
Sum of electronic and thermal Enthalpies -536.851203 Eh
Sum of electronic and thermal Free Energies -536.901536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1298 -0.6868 1.7275 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7041 -65.3510 -64.4050 -5.2780 -5.9333 2.9640

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