GENERAL INFO

Title: 000009005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8367
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: -383.580723634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -1.7131 -0.0547 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2972 -40.8378 -43.7824 0.5343 1.8498 4.1571

JOB |

Energies

Energy Value Units
SCF Done: -383.580720354 Eh
Zero-point correction 0.140972 Eh
Thermal correction to Energy 0.150380 Eh
Thermal correction to Enthalpy 0.151325 Eh
Thermal correction to Gibbs Free Energy 0.106760 Eh
Sum of electronic and zero-point Energies -383.439748 Eh
Sum of electronic and thermal Energies -383.430340 Eh
Sum of electronic and thermal Enthalpies -383.429396 Eh
Sum of electronic and thermal Free Energies -383.473961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 1.7059 -0.1029 1.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2587 -40.2632 -44.4718 -0.4867 -2.1798 3.7212

Report data Creative Commons License
This HTML file Creative Commons License