GENERAL INFO

Title: 000143595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77831
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: -230.891142323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9175 -1.1491 -0.2190 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7102 -24.8445 -32.9902 0.1422 -0.6371 -0.9825

JOB |

Energies

Energy Value Units
SCF Done: -230.891137532 Eh
Zero-point correction 0.087164 Eh
Thermal correction to Energy 0.092968 Eh
Thermal correction to Enthalpy 0.093912 Eh
Thermal correction to Gibbs Free Energy 0.058548 Eh
Sum of electronic and zero-point Energies -230.803974 Eh
Sum of electronic and thermal Energies -230.798169 Eh
Sum of electronic and thermal Enthalpies -230.797225 Eh
Sum of electronic and thermal Free Energies -230.832590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 -1.1503 -0.2844 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7317 -24.7752 -33.0684 0.0691 -0.6147 -0.2681

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