GENERAL INFO

Title: 000176960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -382.373467212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2202 -4.3650 1.2806 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8200 -42.0074 -39.3599 7.0058 7.1271 -0.9415

JOB |

Energies

Energy Value Units
SCF Done: -382.373473829 Eh
Zero-point correction 0.118131 Eh
Thermal correction to Energy 0.126811 Eh
Thermal correction to Enthalpy 0.127755 Eh
Thermal correction to Gibbs Free Energy 0.083776 Eh
Sum of electronic and zero-point Energies -382.255343 Eh
Sum of electronic and thermal Energies -382.246663 Eh
Sum of electronic and thermal Enthalpies -382.245719 Eh
Sum of electronic and thermal Free Energies -382.289697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 4.3289 1.3993 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7955 -42.3526 -39.4115 7.6348 -6.8098 0.7388

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