GENERAL INFO

Title: 000077544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.659886167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 3.3459 -0.0408 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3486 -53.5594 -47.1453 6.8966 -0.0846 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -421.659883146 Eh
Zero-point correction 0.146418 Eh
Thermal correction to Energy 0.155727 Eh
Thermal correction to Enthalpy 0.156672 Eh
Thermal correction to Gibbs Free Energy 0.111196 Eh
Sum of electronic and zero-point Energies -421.513465 Eh
Sum of electronic and thermal Energies -421.504156 Eh
Sum of electronic and thermal Enthalpies -421.503212 Eh
Sum of electronic and thermal Free Energies -421.548687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -3.3579 0.0336 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1555 -54.0120 -47.1451 -6.6652 0.0672 0.0058

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