GENERAL INFO

Title: 000143854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77631
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: -232.118910538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5969 -0.4313 -0.1962 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1939 -32.6796 -32.2620 -1.6989 3.1671 -1.0545

JOB |

Energies

Energy Value Units
SCF Done: -232.118905497 Eh
Zero-point correction 0.110958 Eh
Thermal correction to Energy 0.117192 Eh
Thermal correction to Enthalpy 0.118136 Eh
Thermal correction to Gibbs Free Energy 0.081665 Eh
Sum of electronic and zero-point Energies -232.007948 Eh
Sum of electronic and thermal Energies -232.001714 Eh
Sum of electronic and thermal Enthalpies -232.000770 Eh
Sum of electronic and thermal Free Energies -232.037240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6520 -0.2538 -0.3017 0.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7077 -31.1542 -33.2417 -3.2721 1.9594 -1.1144

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