GENERAL INFO

Title: 000296913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189368
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: -537.052216927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9311 -0.7695 1.7213 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7406 -64.1210 -64.3749 -6.1417 -4.0191 -3.8732

JOB |

Energies

Energy Value Units
SCF Done: -537.052277679 Eh
Zero-point correction 0.191019 Eh
Thermal correction to Energy 0.200893 Eh
Thermal correction to Enthalpy 0.201838 Eh
Thermal correction to Gibbs Free Energy 0.155056 Eh
Sum of electronic and zero-point Energies -536.861259 Eh
Sum of electronic and thermal Energies -536.851384 Eh
Sum of electronic and thermal Enthalpies -536.850440 Eh
Sum of electronic and thermal Free Energies -536.897221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8400 -0.4258 1.8799 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4429 -66.2183 -62.8156 -7.0196 -2.3169 -3.3467

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