GENERAL INFO

Title: 000025935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17253
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: -457.550774928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9921 -2.9827 1.4382 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8459 -51.6196 -44.7419 0.4290 7.2838 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -457.550778646 Eh
Zero-point correction 0.123280 Eh
Thermal correction to Energy 0.132903 Eh
Thermal correction to Enthalpy 0.133847 Eh
Thermal correction to Gibbs Free Energy 0.086887 Eh
Sum of electronic and zero-point Energies -457.427499 Eh
Sum of electronic and thermal Energies -457.417876 Eh
Sum of electronic and thermal Enthalpies -457.416932 Eh
Sum of electronic and thermal Free Energies -457.463892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9806 -2.9571 1.4977 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6262 -51.8437 -44.8408 0.7093 7.2054 -1.2256

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