GENERAL INFO

Title: 000222536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.909386669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -0.9301 2.5985 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8872 -54.7964 -63.9998 -1.7097 -3.8303 4.8938

JOB |

Energies

Energy Value Units
SCF Done: -534.909382910 Eh
Zero-point correction 0.155278 Eh
Thermal correction to Energy 0.167456 Eh
Thermal correction to Enthalpy 0.168400 Eh
Thermal correction to Gibbs Free Energy 0.115124 Eh
Sum of electronic and zero-point Energies -534.754105 Eh
Sum of electronic and thermal Energies -534.741927 Eh
Sum of electronic and thermal Enthalpies -534.740983 Eh
Sum of electronic and thermal Free Energies -534.794259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4972 0.9372 -2.5135 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7079 -55.7313 -63.1918 0.9758 4.6104 5.0272

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