GENERAL INFO

Title: 000012345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -495.649046949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.1869 -1.2009 1.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1624 -60.7376 -47.4720 -11.3670 1.7750 2.1262

JOB |

Energies

Energy Value Units
SCF Done: -495.649054467 Eh
Zero-point correction 0.128182 Eh
Thermal correction to Energy 0.138865 Eh
Thermal correction to Enthalpy 0.139809 Eh
Thermal correction to Gibbs Free Energy 0.089462 Eh
Sum of electronic and zero-point Energies -495.520872 Eh
Sum of electronic and thermal Energies -495.510190 Eh
Sum of electronic and thermal Enthalpies -495.509245 Eh
Sum of electronic and thermal Free Energies -495.559593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 0.0094 1.2151 1.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0841 -60.1471 -46.9419 12.0136 -0.0970 0.1212

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