GENERAL INFO

Title: 000006569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3540
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: -232.140463264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 3.1711 0.0118 3.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6473 -35.0170 -30.3708 1.5237 -0.0073 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -232.140466553 Eh
Zero-point correction 0.109932 Eh
Thermal correction to Energy 0.115840 Eh
Thermal correction to Enthalpy 0.116785 Eh
Thermal correction to Gibbs Free Energy 0.080743 Eh
Sum of electronic and zero-point Energies -232.030534 Eh
Sum of electronic and thermal Energies -232.024626 Eh
Sum of electronic and thermal Enthalpies -232.023682 Eh
Sum of electronic and thermal Free Energies -232.059723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2216 -3.1642 0.0010 3.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5034 -35.3882 -30.3707 -1.3483 0.0129 0.0065

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