GENERAL INFO

Title: 000140003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4
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: -457.559952295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 3.7392 -0.3660 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8338 -47.7808 -48.0492 -4.0784 -2.5329 0.4477

JOB |

Energies

Energy Value Units
SCF Done: -457.559953685 Eh
Zero-point correction 0.122969 Eh
Thermal correction to Energy 0.132921 Eh
Thermal correction to Enthalpy 0.133865 Eh
Thermal correction to Gibbs Free Energy 0.087467 Eh
Sum of electronic and zero-point Energies -457.436985 Eh
Sum of electronic and thermal Energies -457.427033 Eh
Sum of electronic and thermal Enthalpies -457.426089 Eh
Sum of electronic and thermal Free Energies -457.472486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7811 -3.6048 -0.9536 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4930 -47.1316 -48.1868 -4.9337 2.1444 -0.9663

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