GENERAL INFO

Title: 000074956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.519185282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7035 1.4030 -1.8484 2.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9273 -37.9664 -42.9055 -4.5840 0.5442 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -346.519181668 Eh
Zero-point correction 0.146703 Eh
Thermal correction to Energy 0.153545 Eh
Thermal correction to Enthalpy 0.154489 Eh
Thermal correction to Gibbs Free Energy 0.116304 Eh
Sum of electronic and zero-point Energies -346.372478 Eh
Sum of electronic and thermal Energies -346.365637 Eh
Sum of electronic and thermal Enthalpies -346.364693 Eh
Sum of electronic and thermal Free Energies -346.402878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7176 1.3994 1.8457 2.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8268 -38.1354 -42.9818 4.7210 0.4383 0.2554

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