GENERAL INFO

Title: 000222285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O4
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: -458.747888255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 1.6015 1.3600 3.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7114 -47.2760 -47.8786 -4.7880 -5.8056 3.8553

JOB |

Energies

Energy Value Units
SCF Done: -458.747889511 Eh
Zero-point correction 0.147348 Eh
Thermal correction to Energy 0.156816 Eh
Thermal correction to Enthalpy 0.157760 Eh
Thermal correction to Gibbs Free Energy 0.113124 Eh
Sum of electronic and zero-point Energies -458.600542 Eh
Sum of electronic and thermal Energies -458.591073 Eh
Sum of electronic and thermal Enthalpies -458.590129 Eh
Sum of electronic and thermal Free Energies -458.634766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0595 -1.6637 -1.1970 3.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4566 -46.8209 -48.5522 5.2987 5.7479 3.6869

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