GENERAL INFO

Title: 000000038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4
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: -534.870228653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4074 -3.1271 -1.0025 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3733 -66.4465 -54.2260 0.0578 -3.4099 4.2955

JOB |

Energies

Energy Value Units
SCF Done: -534.870193114 Eh
Zero-point correction 0.155521 Eh
Thermal correction to Energy 0.167242 Eh
Thermal correction to Enthalpy 0.168186 Eh
Thermal correction to Gibbs Free Energy 0.118065 Eh
Sum of electronic and zero-point Energies -534.714672 Eh
Sum of electronic and thermal Energies -534.702951 Eh
Sum of electronic and thermal Enthalpies -534.702007 Eh
Sum of electronic and thermal Free Energies -534.752128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7775 3.2306 1.3130 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7073 -57.3181 -65.2624 -1.5954 1.8755 -5.4648

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