GENERAL INFO

Title: 000141167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1
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: -271.358140219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7973 0.0985 -0.3832 0.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3110 -38.7934 -39.1393 1.7770 2.3899 0.2101

JOB |

Energies

Energy Value Units
SCF Done: -271.358137613 Eh
Zero-point correction 0.138814 Eh
Thermal correction to Energy 0.146434 Eh
Thermal correction to Enthalpy 0.147378 Eh
Thermal correction to Gibbs Free Energy 0.107399 Eh
Sum of electronic and zero-point Energies -271.219323 Eh
Sum of electronic and thermal Energies -271.211704 Eh
Sum of electronic and thermal Enthalpies -271.210760 Eh
Sum of electronic and thermal Free Energies -271.250738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8369 0.0910 0.2890 0.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8214 -38.7153 -39.6911 -1.7594 1.4687 -0.0334

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