GENERAL INFO

Title: 000090803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60438
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: -382.401099443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 -1.3465 -0.3460 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8528 -43.6013 -37.6473 4.7316 -1.6064 1.4366

JOB |

Energies

Energy Value Units
SCF Done: -382.401056266 Eh
Zero-point correction 0.121890 Eh
Thermal correction to Energy 0.128858 Eh
Thermal correction to Enthalpy 0.129802 Eh
Thermal correction to Gibbs Free Energy 0.091033 Eh
Sum of electronic and zero-point Energies -382.279166 Eh
Sum of electronic and thermal Energies -382.272198 Eh
Sum of electronic and thermal Enthalpies -382.271254 Eh
Sum of electronic and thermal Free Energies -382.310024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0305 -1.1655 0.1254 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3828 -45.4310 -38.2737 -4.7944 -1.6796 -2.9073

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