GENERAL INFO

Title: 000117177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89722
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: -459.751448056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 2.3591 0.6135 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2512 -54.4687 -52.6683 4.1972 0.1165 -0.7770

JOB |

Energies

Energy Value Units
SCF Done: -459.751403535 Eh
Zero-point correction 0.155087 Eh
Thermal correction to Energy 0.164142 Eh
Thermal correction to Enthalpy 0.165086 Eh
Thermal correction to Gibbs Free Energy 0.120630 Eh
Sum of electronic and zero-point Energies -459.596317 Eh
Sum of electronic and thermal Energies -459.587262 Eh
Sum of electronic and thermal Enthalpies -459.586318 Eh
Sum of electronic and thermal Free Energies -459.630774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 -2.2493 0.9615 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9889 -54.2154 -53.0967 4.0971 -0.7392 1.3076

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