GENERAL INFO

Title: 000007900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5740
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: -308.449615715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 1.4950 0.2105 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2972 -37.2209 -39.5076 3.0050 -3.9101 -1.9465

JOB |

Energies

Energy Value Units
SCF Done: -308.449601100 Eh
Zero-point correction 0.136788 Eh
Thermal correction to Energy 0.145065 Eh
Thermal correction to Enthalpy 0.146009 Eh
Thermal correction to Gibbs Free Energy 0.104293 Eh
Sum of electronic and zero-point Energies -308.312813 Eh
Sum of electronic and thermal Energies -308.304536 Eh
Sum of electronic and thermal Enthalpies -308.303592 Eh
Sum of electronic and thermal Free Energies -308.345308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 -1.5286 -0.0034 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3463 -38.1341 -38.7531 -2.2347 4.5244 -2.0705

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