GENERAL INFO

Title: 000015302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.737103927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 -1.2880 0.0112 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3665 -60.3392 -51.3224 13.0763 -0.0744 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -459.737106783 Eh
Zero-point correction 0.150681 Eh
Thermal correction to Energy 0.159365 Eh
Thermal correction to Enthalpy 0.160309 Eh
Thermal correction to Gibbs Free Energy 0.116120 Eh
Sum of electronic and zero-point Energies -459.586426 Eh
Sum of electronic and thermal Energies -459.577742 Eh
Sum of electronic and thermal Enthalpies -459.576797 Eh
Sum of electronic and thermal Free Energies -459.620986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8643 -1.2694 -0.0053 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8605 -60.8953 -51.3218 -12.7798 -0.0099 -0.0002

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