GENERAL INFO

Title: 000029592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22297
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: -499.008614018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4675 0.0003 0.0010 6.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2800 -59.6833 -58.2356 -0.0003 -0.0036 2.5371

JOB |

Energies

Energy Value Units
SCF Done: -499.008615010 Eh
Zero-point correction 0.180848 Eh
Thermal correction to Energy 0.191582 Eh
Thermal correction to Enthalpy 0.192526 Eh
Thermal correction to Gibbs Free Energy 0.146052 Eh
Sum of electronic and zero-point Energies -498.827767 Eh
Sum of electronic and thermal Energies -498.817033 Eh
Sum of electronic and thermal Enthalpies -498.816089 Eh
Sum of electronic and thermal Free Energies -498.862563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4675 -0.0006 -0.0012 6.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3245 -59.6578 -58.2611 0.0009 0.0044 2.5442

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