GENERAL INFO

Title: 000286900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O3
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: -383.552295810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 0.0767 0.3078 0.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6863 -39.1408 -43.5495 -1.7734 5.4543 -3.0902

JOB |

Energies

Energy Value Units
SCF Done: -383.552298421 Eh
Zero-point correction 0.139569 Eh
Thermal correction to Energy 0.148902 Eh
Thermal correction to Enthalpy 0.149846 Eh
Thermal correction to Gibbs Free Energy 0.106376 Eh
Sum of electronic and zero-point Energies -383.412729 Eh
Sum of electronic and thermal Energies -383.403396 Eh
Sum of electronic and thermal Enthalpies -383.402452 Eh
Sum of electronic and thermal Free Energies -383.445922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 0.0090 0.2865 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2337 -38.0764 -45.0987 -2.7733 4.8411 -2.0645

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