GENERAL INFO

Title: 000089353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -496.768799306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7909 -1.0532 -2.5751 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8998 -55.2247 -56.0920 -3.9326 -2.9358 5.2996

JOB |

Energies

Energy Value Units
SCF Done: -496.768767536 Eh
Zero-point correction 0.150726 Eh
Thermal correction to Energy 0.160424 Eh
Thermal correction to Enthalpy 0.161368 Eh
Thermal correction to Gibbs Free Energy 0.117062 Eh
Sum of electronic and zero-point Energies -496.618041 Eh
Sum of electronic and thermal Energies -496.608344 Eh
Sum of electronic and thermal Enthalpies -496.607399 Eh
Sum of electronic and thermal Free Energies -496.651705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8423 -0.5557 -2.6725 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7028 -55.4485 -55.5503 -4.5479 -2.9439 5.3876

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