GENERAL INFO

Title: 000126387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -383.534210393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3903 -0.4642 0.6060 0.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9589 -44.2366 -43.7487 -1.8267 -3.4518 -1.9017

JOB |

Energies

Energy Value Units
SCF Done: -383.534206001 Eh
Zero-point correction 0.139610 Eh
Thermal correction to Energy 0.149231 Eh
Thermal correction to Enthalpy 0.150175 Eh
Thermal correction to Gibbs Free Energy 0.104711 Eh
Sum of electronic and zero-point Energies -383.394596 Eh
Sum of electronic and thermal Energies -383.384975 Eh
Sum of electronic and thermal Enthalpies -383.384031 Eh
Sum of electronic and thermal Free Energies -383.429495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 0.4016 0.6393 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4530 -44.4439 -43.0536 -2.7606 3.7015 1.5489

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