GENERAL INFO

Title: 000192843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114415
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: -459.734799782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3037 0.1762 -0.7000 0.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0465 -53.1936 -55.2424 -1.1393 7.7097 -4.0142

JOB |

Energies

Energy Value Units
SCF Done: -459.734809059 Eh
Zero-point correction 0.150071 Eh
Thermal correction to Energy 0.160916 Eh
Thermal correction to Enthalpy 0.161860 Eh
Thermal correction to Gibbs Free Energy 0.114113 Eh
Sum of electronic and zero-point Energies -459.584738 Eh
Sum of electronic and thermal Energies -459.573893 Eh
Sum of electronic and thermal Enthalpies -459.572949 Eh
Sum of electronic and thermal Free Energies -459.620696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5087 0.5570 0.2103 0.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1116 -60.3865 -53.1143 -7.0552 -3.6170 1.2443

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