GENERAL INFO

Title: 000228548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
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: -460.896332013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1447 0.8991 -1.5859 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2001 -53.9252 -53.4327 7.0240 -0.8041 1.6281

JOB |

Energies

Energy Value Units
SCF Done: -460.896226875 Eh
Zero-point correction 0.173455 Eh
Thermal correction to Energy 0.185086 Eh
Thermal correction to Enthalpy 0.186030 Eh
Thermal correction to Gibbs Free Energy 0.135234 Eh
Sum of electronic and zero-point Energies -460.722772 Eh
Sum of electronic and thermal Energies -460.711141 Eh
Sum of electronic and thermal Enthalpies -460.710197 Eh
Sum of electronic and thermal Free Energies -460.760993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 0.0253 1.5922 3.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9486 -50.0122 -53.6312 -4.0806 0.8442 1.5646

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