GENERAL INFO

Title: 000008064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5589
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: -308.458839209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5869 -2.0666 1.3364 2.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3419 -37.2886 -36.5943 4.9070 5.0723 -1.4316

JOB |

Energies

Energy Value Units
SCF Done: -308.458835013 Eh
Zero-point correction 0.138522 Eh
Thermal correction to Energy 0.146592 Eh
Thermal correction to Enthalpy 0.147536 Eh
Thermal correction to Gibbs Free Energy 0.106128 Eh
Sum of electronic and zero-point Energies -308.320313 Eh
Sum of electronic and thermal Energies -308.312243 Eh
Sum of electronic and thermal Enthalpies -308.311299 Eh
Sum of electronic and thermal Free Energies -308.352707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 2.1173 1.2549 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2307 -37.2724 -36.8586 4.6414 -5.3776 1.4755

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