GENERAL INFO

Title: 000021263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14436
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: -345.334290695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3961 -1.4341 0.5324 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9828 -46.0025 -42.1693 -0.5342 0.4259 1.3876

JOB |

Energies

Energy Value Units
SCF Done: -345.334287140 Eh
Zero-point correction 0.119915 Eh
Thermal correction to Energy 0.128174 Eh
Thermal correction to Enthalpy 0.129119 Eh
Thermal correction to Gibbs Free Energy 0.086042 Eh
Sum of electronic and zero-point Energies -345.214372 Eh
Sum of electronic and thermal Energies -345.206113 Eh
Sum of electronic and thermal Enthalpies -345.205168 Eh
Sum of electronic and thermal Free Energies -345.248245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 -1.5276 0.0816 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9762 -46.3841 -41.7580 0.6295 0.2840 0.4949

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