GENERAL INFO

Title: 000096925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -498.990637827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0237 -0.5230 0.7385 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1500 -60.5409 -60.1201 -9.4344 -6.0131 -5.4691

JOB |

Energies

Energy Value Units
SCF Done: -498.990601220 Eh
Zero-point correction 0.178366 Eh
Thermal correction to Energy 0.191089 Eh
Thermal correction to Enthalpy 0.192033 Eh
Thermal correction to Gibbs Free Energy 0.139024 Eh
Sum of electronic and zero-point Energies -498.812235 Eh
Sum of electronic and thermal Energies -498.799512 Eh
Sum of electronic and thermal Enthalpies -498.798568 Eh
Sum of electronic and thermal Free Energies -498.851578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1159 0.4624 -0.4737 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8065 -59.2622 -62.6392 7.9169 8.0273 -5.3653

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