GENERAL INFO

Title: 000094176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61931
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: -457.541574268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7817 0.4287 1.2590 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4130 -47.5697 -45.3309 -0.1496 2.6625 4.3671

JOB |

Energies

Energy Value Units
SCF Done: -457.541596777 Eh
Zero-point correction 0.123377 Eh
Thermal correction to Energy 0.132452 Eh
Thermal correction to Enthalpy 0.133397 Eh
Thermal correction to Gibbs Free Energy 0.089193 Eh
Sum of electronic and zero-point Energies -457.418220 Eh
Sum of electronic and thermal Energies -457.409144 Eh
Sum of electronic and thermal Enthalpies -457.408200 Eh
Sum of electronic and thermal Free Energies -457.452404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 -0.6523 -1.1196 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0242 -45.9901 -47.3643 -0.3216 -3.3790 4.5219

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