GENERAL INFO

Title: 000229740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135420
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: -534.799084092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3569 1.3239 0.2877 1.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4106 -59.4607 -60.3040 -1.9736 -0.8058 3.3865

JOB |

Energies

Energy Value Units
SCF Done: -534.799077024 Eh
Zero-point correction 0.157652 Eh
Thermal correction to Energy 0.168094 Eh
Thermal correction to Enthalpy 0.169038 Eh
Thermal correction to Gibbs Free Energy 0.121415 Eh
Sum of electronic and zero-point Energies -534.641425 Eh
Sum of electronic and thermal Energies -534.630983 Eh
Sum of electronic and thermal Enthalpies -534.630039 Eh
Sum of electronic and thermal Free Energies -534.677662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 -1.3312 0.2628 1.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3894 -59.5921 -60.4127 -1.9099 0.8617 -3.3531

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