GENERAL INFO

Title: 000007921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -345.354565383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 -3.1223 -0.3791 5.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3914 -42.5316 -40.2753 -4.1402 -0.0963 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -345.354575128 Eh
Zero-point correction 0.123302 Eh
Thermal correction to Energy 0.130038 Eh
Thermal correction to Enthalpy 0.130982 Eh
Thermal correction to Gibbs Free Energy 0.092625 Eh
Sum of electronic and zero-point Energies -345.231273 Eh
Sum of electronic and thermal Energies -345.224537 Eh
Sum of electronic and thermal Enthalpies -345.223593 Eh
Sum of electronic and thermal Free Energies -345.261951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2449 3.2345 0.3559 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7233 -42.7989 -40.3248 4.5487 0.1223 -0.8688

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