GENERAL INFO

Title: 000241025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148192
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: -459.741068298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9199 4.3328 0.4436 5.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3696 -56.8675 -54.9078 2.3601 2.2622 -7.6285

JOB |

Energies

Energy Value Units
SCF Done: -459.741076847 Eh
Zero-point correction 0.154844 Eh
Thermal correction to Energy 0.163996 Eh
Thermal correction to Enthalpy 0.164940 Eh
Thermal correction to Gibbs Free Energy 0.120625 Eh
Sum of electronic and zero-point Energies -459.586233 Eh
Sum of electronic and thermal Energies -459.577081 Eh
Sum of electronic and thermal Enthalpies -459.576137 Eh
Sum of electronic and thermal Free Energies -459.620451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2186 -5.6344 1.0522 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7869 -61.0315 -52.3599 3.0924 3.9386 -3.4504

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