GENERAL INFO

Title: 000069389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42294
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: -232.100663844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 -1.4036 -1.3248 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3044 -32.4088 -28.3225 -4.2315 -2.2558 -2.5790

JOB |

Energies

Energy Value Units
SCF Done: -232.100654631 Eh
Zero-point correction 0.110636 Eh
Thermal correction to Energy 0.117096 Eh
Thermal correction to Enthalpy 0.118040 Eh
Thermal correction to Gibbs Free Energy 0.080664 Eh
Sum of electronic and zero-point Energies -231.990018 Eh
Sum of electronic and thermal Energies -231.983559 Eh
Sum of electronic and thermal Enthalpies -231.982614 Eh
Sum of electronic and thermal Free Energies -232.019991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 1.4301 -1.3027 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0512 -32.6172 -28.2911 -4.2098 1.9630 2.5586

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