GENERAL INFO

Title: 000011848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6885
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: -534.913376115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0014 2.2444 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6116 -60.9563 -60.3037 -4.2920 -0.0057 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -534.913354174 Eh
Zero-point correction 0.157086 Eh
Thermal correction to Energy 0.168491 Eh
Thermal correction to Enthalpy 0.169436 Eh
Thermal correction to Gibbs Free Energy 0.118983 Eh
Sum of electronic and zero-point Energies -534.756269 Eh
Sum of electronic and thermal Energies -534.744863 Eh
Sum of electronic and thermal Enthalpies -534.743919 Eh
Sum of electronic and thermal Free Energies -534.794372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0006 2.2444 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9384 -60.6299 -60.2400 -4.5515 0.0056 0.0031

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