GENERAL INFO

Title: 000074116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42657
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: -308.445512671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 -3.5072 0.0041 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2832 -39.3810 -37.9747 -3.4365 0.0448 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -308.445512994 Eh
Zero-point correction 0.137872 Eh
Thermal correction to Energy 0.146033 Eh
Thermal correction to Enthalpy 0.146977 Eh
Thermal correction to Gibbs Free Energy 0.105240 Eh
Sum of electronic and zero-point Energies -308.307641 Eh
Sum of electronic and thermal Energies -308.299480 Eh
Sum of electronic and thermal Enthalpies -308.298536 Eh
Sum of electronic and thermal Free Energies -308.340273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2097 3.5061 0.0071 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3207 -39.6261 -37.9747 3.4934 -0.0291 -0.0062

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