GENERAL INFO

Title: 000077487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47999
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: -495.654047207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8016 -0.1495 -0.1440 0.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6872 -63.4240 -50.5323 -5.7339 0.0875 0.3302

JOB |

Energies

Energy Value Units
SCF Done: -495.654049229 Eh
Zero-point correction 0.128975 Eh
Thermal correction to Energy 0.138459 Eh
Thermal correction to Enthalpy 0.139403 Eh
Thermal correction to Gibbs Free Energy 0.093082 Eh
Sum of electronic and zero-point Energies -495.525074 Eh
Sum of electronic and thermal Energies -495.515590 Eh
Sum of electronic and thermal Enthalpies -495.514646 Eh
Sum of electronic and thermal Free Energies -495.560968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8045 -0.1358 0.1414 0.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5816 -63.5766 -50.5215 5.3957 0.0477 0.0131

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