GENERAL INFO

Title: 000246523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3
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: -459.755467079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1616 -1.8355 -2.1714 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6811 -53.7122 -59.2010 2.5826 4.0377 -0.4282

JOB |

Energies

Energy Value Units
SCF Done: -459.755481850 Eh
Zero-point correction 0.152156 Eh
Thermal correction to Energy 0.162715 Eh
Thermal correction to Enthalpy 0.163659 Eh
Thermal correction to Gibbs Free Energy 0.115394 Eh
Sum of electronic and zero-point Energies -459.603326 Eh
Sum of electronic and thermal Energies -459.592767 Eh
Sum of electronic and thermal Enthalpies -459.591823 Eh
Sum of electronic and thermal Free Energies -459.640088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2137 1.5315 -2.3916 2.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8205 -53.7209 -59.0523 1.9927 -4.3212 -0.3401

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