GENERAL INFO

Title: 000088226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56639
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: -457.555341970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7893 0.3431 0.0245 3.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0103 -44.9097 -52.3489 1.9424 -2.9034 -1.6633

JOB |

Energies

Energy Value Units
SCF Done: -457.555356237 Eh
Zero-point correction 0.124568 Eh
Thermal correction to Energy 0.133800 Eh
Thermal correction to Enthalpy 0.134745 Eh
Thermal correction to Gibbs Free Energy 0.089567 Eh
Sum of electronic and zero-point Energies -457.430789 Eh
Sum of electronic and thermal Energies -457.421556 Eh
Sum of electronic and thermal Enthalpies -457.420612 Eh
Sum of electronic and thermal Free Energies -457.465789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7765 -0.2693 0.3755 3.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0397 -51.7392 -45.3700 1.7162 1.9887 -2.6155

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