GENERAL INFO

Title: 000289600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183277
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: -650.242593262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3641 -5.4996 2.2198 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0539 -86.5341 -77.0781 6.6553 -1.8854 6.4682

JOB |

Energies

Energy Value Units
SCF Done: -650.242566368 Eh
Zero-point correction 0.195427 Eh
Thermal correction to Energy 0.209354 Eh
Thermal correction to Enthalpy 0.210298 Eh
Thermal correction to Gibbs Free Energy 0.154147 Eh
Sum of electronic and zero-point Energies -650.047139 Eh
Sum of electronic and thermal Energies -650.033212 Eh
Sum of electronic and thermal Enthalpies -650.032268 Eh
Sum of electronic and thermal Free Energies -650.088420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -5.9395 -0.4951 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3084 -89.2954 -73.9615 -7.5326 -0.9106 -0.8050

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