GENERAL INFO

Title: 000298683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187294
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: -534.825727845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 2.8746 0.7745 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7042 -60.3451 -59.4251 -3.6213 -2.5094 3.6526

JOB |

Energies

Energy Value Units
SCF Done: -534.825730448 Eh
Zero-point correction 0.155366 Eh
Thermal correction to Energy 0.166209 Eh
Thermal correction to Enthalpy 0.167153 Eh
Thermal correction to Gibbs Free Energy 0.120398 Eh
Sum of electronic and zero-point Energies -534.670364 Eh
Sum of electronic and thermal Energies -534.659522 Eh
Sum of electronic and thermal Enthalpies -534.658577 Eh
Sum of electronic and thermal Free Energies -534.705332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5245 2.9442 -0.6456 5.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4615 -60.8762 -59.2119 4.0164 -2.5501 -3.7064

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