GENERAL INFO

Title: 000068410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2
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: -308.475428562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2016 -0.6226 -0.1151 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7205 -37.4661 -35.4632 1.3751 -0.0135 -2.5205

JOB |

Energies

Energy Value Units
SCF Done: -308.475418048 Eh
Zero-point correction 0.137284 Eh
Thermal correction to Energy 0.145100 Eh
Thermal correction to Enthalpy 0.146044 Eh
Thermal correction to Gibbs Free Energy 0.106479 Eh
Sum of electronic and zero-point Energies -308.338134 Eh
Sum of electronic and thermal Energies -308.330318 Eh
Sum of electronic and thermal Enthalpies -308.329374 Eh
Sum of electronic and thermal Free Energies -308.368939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2084 0.5682 0.1896 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6897 -36.9527 -36.1334 1.1007 -0.9312 2.8105

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