GENERAL INFO

Title: 000220010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O2
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: -308.469843000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -1.2892 -2.0196 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0126 -39.1770 -34.7607 4.8273 1.0826 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -308.469845389 Eh
Zero-point correction 0.137241 Eh
Thermal correction to Energy 0.145198 Eh
Thermal correction to Enthalpy 0.146142 Eh
Thermal correction to Gibbs Free Energy 0.105963 Eh
Sum of electronic and zero-point Energies -308.332604 Eh
Sum of electronic and thermal Energies -308.324647 Eh
Sum of electronic and thermal Enthalpies -308.323703 Eh
Sum of electronic and thermal Free Energies -308.363882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3447 1.2080 1.9938 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5029 -39.6541 -35.0807 -4.9011 -1.2233 -0.4033

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