GENERAL INFO

Title: 000155442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96053
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: -534.859393065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 -0.6655 -0.3237 0.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7548 -64.3601 -57.0741 2.4334 3.4009 0.8853

JOB |

Energies

Energy Value Units
SCF Done: -534.859383303 Eh
Zero-point correction 0.158616 Eh
Thermal correction to Energy 0.168644 Eh
Thermal correction to Enthalpy 0.169588 Eh
Thermal correction to Gibbs Free Energy 0.123992 Eh
Sum of electronic and zero-point Energies -534.700768 Eh
Sum of electronic and thermal Energies -534.690739 Eh
Sum of electronic and thermal Enthalpies -534.689795 Eh
Sum of electronic and thermal Free Energies -534.735391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5354 -0.7244 0.3535 0.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5013 -63.9817 -56.8243 -1.9886 2.9044 -1.1980

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