GENERAL INFO

Title: 000061278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -306.056158306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9928 -0.6419 -0.2364 2.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8442 -36.0540 -35.2419 5.4402 1.8947 -2.5934

JOB |

Energies

Energy Value Units
SCF Done: -306.056157521 Eh
Zero-point correction 0.092252 Eh
Thermal correction to Energy 0.099055 Eh
Thermal correction to Enthalpy 0.099999 Eh
Thermal correction to Gibbs Free Energy 0.059973 Eh
Sum of electronic and zero-point Energies -305.963905 Eh
Sum of electronic and thermal Energies -305.957103 Eh
Sum of electronic and thermal Enthalpies -305.956159 Eh
Sum of electronic and thermal Free Energies -305.996184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9830 0.7112 -0.0367 2.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6831 -36.9855 -34.4380 5.7611 -0.9137 2.0776

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