GENERAL INFO

Title: 000186078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110696
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: -457.546909032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3096 2.0024 -0.9569 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3699 -48.4265 -44.5062 0.5237 4.1609 4.9809

JOB |

Energies

Energy Value Units
SCF Done: -457.546943781 Eh
Zero-point correction 0.126888 Eh
Thermal correction to Energy 0.134402 Eh
Thermal correction to Enthalpy 0.135346 Eh
Thermal correction to Gibbs Free Energy 0.095358 Eh
Sum of electronic and zero-point Energies -457.420055 Eh
Sum of electronic and thermal Energies -457.412542 Eh
Sum of electronic and thermal Enthalpies -457.411598 Eh
Sum of electronic and thermal Free Energies -457.451586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2411 -2.0004 1.1109 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3495 -47.6976 -45.4699 -1.0207 -4.2131 5.1618

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