GENERAL INFO

Title: 000066329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39502
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: -271.362224884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3474 -0.0535 1.4777 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2656 -37.0399 -41.8589 1.6759 0.0215 -1.0215

JOB |

Energies

Energy Value Units
SCF Done: -271.362204363 Eh
Zero-point correction 0.137702 Eh
Thermal correction to Energy 0.145596 Eh
Thermal correction to Enthalpy 0.146540 Eh
Thermal correction to Gibbs Free Energy 0.106127 Eh
Sum of electronic and zero-point Energies -271.224502 Eh
Sum of electronic and thermal Energies -271.216608 Eh
Sum of electronic and thermal Enthalpies -271.215664 Eh
Sum of electronic and thermal Free Energies -271.256078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3623 -1.0797 0.9902 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3722 -38.5186 -40.4501 1.0078 1.3357 2.4335

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