GENERAL INFO

Title: 000252034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154568
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: -459.720976075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 2.3283 0.5596 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3671 -53.2587 -53.9685 -0.3461 -0.8019 0.3410

JOB |

Energies

Energy Value Units
SCF Done: -459.720992037 Eh
Zero-point correction 0.152093 Eh
Thermal correction to Energy 0.163067 Eh
Thermal correction to Enthalpy 0.164011 Eh
Thermal correction to Gibbs Free Energy 0.114906 Eh
Sum of electronic and zero-point Energies -459.568899 Eh
Sum of electronic and thermal Energies -459.557925 Eh
Sum of electronic and thermal Enthalpies -459.556981 Eh
Sum of electronic and thermal Free Energies -459.606086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 -2.4241 -0.0048 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3419 -52.8222 -54.1315 0.7862 -0.0130 -0.0111

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