GENERAL INFO

Title: 000296946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189338
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: -650.253226991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5745 -1.1012 -0.3040 1.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1100 -70.3691 -83.1538 -5.0834 0.1224 -1.3530

JOB |

Energies

Energy Value Units
SCF Done: -650.253224453 Eh
Zero-point correction 0.197593 Eh
Thermal correction to Energy 0.210696 Eh
Thermal correction to Enthalpy 0.211641 Eh
Thermal correction to Gibbs Free Energy 0.156313 Eh
Sum of electronic and zero-point Energies -650.055632 Eh
Sum of electronic and thermal Energies -650.042528 Eh
Sum of electronic and thermal Enthalpies -650.041584 Eh
Sum of electronic and thermal Free Energies -650.096912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5240 -1.1643 -0.3268 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4069 -70.7248 -83.2444 -4.8803 -0.6505 -0.3155

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