GENERAL INFO

Title: 000136395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.907993308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5671 0.0001 -0.0006 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1211 -27.6601 -31.0947 0.0004 -0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -230.907993308 Eh
Zero-point correction 0.087438 Eh
Thermal correction to Energy 0.093733 Eh
Thermal correction to Enthalpy 0.094678 Eh
Thermal correction to Gibbs Free Energy 0.058024 Eh
Sum of electronic and zero-point Energies -230.820555 Eh
Sum of electronic and thermal Energies -230.814260 Eh
Sum of electronic and thermal Enthalpies -230.813316 Eh
Sum of electronic and thermal Free Energies -230.849969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5671 0.0001 -0.0001 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7072 -27.6601 -31.0947 0.0002 0.0007 0.0000

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