GENERAL INFO

Title: 000068323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1
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: -232.079560912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 -1.4296 0.8615 1.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4424 -33.0725 -30.0008 -2.1247 -0.4248 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -232.079558057 Eh
Zero-point correction 0.111368 Eh
Thermal correction to Energy 0.117183 Eh
Thermal correction to Enthalpy 0.118127 Eh
Thermal correction to Gibbs Free Energy 0.082644 Eh
Sum of electronic and zero-point Energies -231.968190 Eh
Sum of electronic and thermal Energies -231.962375 Eh
Sum of electronic and thermal Enthalpies -231.961431 Eh
Sum of electronic and thermal Free Energies -231.996914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 1.4356 0.8461 1.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3568 -33.0891 -30.1121 -1.9241 0.5107 -0.3133

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