GENERAL INFO

Title: 000018302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15587
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: -383.602035626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 1.7279 -0.5664 2.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1690 -41.5007 -40.1637 6.4621 5.9273 2.6400

JOB |

Energies

Energy Value Units
SCF Done: -383.602018909 Eh
Zero-point correction 0.142645 Eh
Thermal correction to Energy 0.151475 Eh
Thermal correction to Enthalpy 0.152419 Eh
Thermal correction to Gibbs Free Energy 0.109127 Eh
Sum of electronic and zero-point Energies -383.459374 Eh
Sum of electronic and thermal Energies -383.450544 Eh
Sum of electronic and thermal Enthalpies -383.449600 Eh
Sum of electronic and thermal Free Energies -383.492891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 -1.6484 -0.7318 2.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6297 -41.3245 -40.8712 7.4296 -5.8301 -2.5153

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