GENERAL INFO

Title: 000010338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2
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: -307.234273126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8942 -0.5173 -2.0508 2.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7047 -39.7320 -32.2443 -8.4784 -3.2207 -0.9313

JOB |

Energies

Energy Value Units
SCF Done: -307.234274373 Eh
Zero-point correction 0.114044 Eh
Thermal correction to Energy 0.121647 Eh
Thermal correction to Enthalpy 0.122592 Eh
Thermal correction to Gibbs Free Energy 0.082450 Eh
Sum of electronic and zero-point Energies -307.120231 Eh
Sum of electronic and thermal Energies -307.112627 Eh
Sum of electronic and thermal Enthalpies -307.111683 Eh
Sum of electronic and thermal Free Energies -307.151825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 0.3362 -2.0200 2.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1641 -40.8891 -32.9780 -7.9811 3.6318 2.1123

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