GENERAL INFO

Title: 000000261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5192
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: -232.126177271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8645 2.3975 0.0018 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1380 -31.3042 -30.5105 4.6342 0.0112 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -232.126168759 Eh
Zero-point correction 0.110350 Eh
Thermal correction to Energy 0.116727 Eh
Thermal correction to Enthalpy 0.117671 Eh
Thermal correction to Gibbs Free Energy 0.080497 Eh
Sum of electronic and zero-point Energies -232.015819 Eh
Sum of electronic and thermal Energies -232.009442 Eh
Sum of electronic and thermal Enthalpies -232.008498 Eh
Sum of electronic and thermal Free Energies -232.045672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 2.4289 -0.0002 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3171 -31.5115 -30.5105 -4.9568 0.0092 -0.0023

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