GENERAL INFO

Title: 000232889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.265631751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 -2.3579 1.0586 2.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2196 -72.0102 -80.3143 2.1078 0.1421 -1.2239

JOB |

Energies

Energy Value Units
SCF Done: -650.265690748 Eh
Zero-point correction 0.198124 Eh
Thermal correction to Energy 0.210892 Eh
Thermal correction to Enthalpy 0.211836 Eh
Thermal correction to Gibbs Free Energy 0.159057 Eh
Sum of electronic and zero-point Energies -650.067567 Eh
Sum of electronic and thermal Energies -650.054799 Eh
Sum of electronic and thermal Enthalpies -650.053855 Eh
Sum of electronic and thermal Free Energies -650.106633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1431 2.2785 1.2263 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3327 -72.1314 -80.1794 2.2431 -0.1546 1.6648

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