GENERAL INFO

Title: 000154299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97790
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: -537.027886058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 -3.6675 -0.5479 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5750 -70.8898 -64.7426 0.2681 2.9433 0.3382

JOB |

Energies

Energy Value Units
SCF Done: -537.027968985 Eh
Zero-point correction 0.187839 Eh
Thermal correction to Energy 0.199316 Eh
Thermal correction to Enthalpy 0.200261 Eh
Thermal correction to Gibbs Free Energy 0.149215 Eh
Sum of electronic and zero-point Energies -536.840130 Eh
Sum of electronic and thermal Energies -536.828653 Eh
Sum of electronic and thermal Enthalpies -536.827708 Eh
Sum of electronic and thermal Free Energies -536.878754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5980 3.4330 1.3017 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9563 -69.2301 -66.4078 2.3094 -2.5580 -3.0557

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