GENERAL INFO

Title: 000006439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 8
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: -756.977370477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 -0.7200 -2.1618 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2734 -71.9263 -66.6700 -9.1826 5.0597 -1.3947

JOB |

Energies

Energy Value Units
SCF Done: -756.977361580 Eh
Zero-point correction 0.115385 Eh
Thermal correction to Energy 0.128061 Eh
Thermal correction to Enthalpy 0.129005 Eh
Thermal correction to Gibbs Free Energy 0.077190 Eh
Sum of electronic and zero-point Energies -756.861977 Eh
Sum of electronic and thermal Energies -756.849301 Eh
Sum of electronic and thermal Enthalpies -756.848357 Eh
Sum of electronic and thermal Free Energies -756.900172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 -2.2032 -0.4531 2.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6760 -66.4260 -73.4188 -4.5841 7.7093 -1.5944

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