GENERAL INFO

Title: 000008257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5432
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: -271.359929511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 0.5679 -1.7196 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9491 -37.6020 -42.1232 1.2872 0.3959 -0.4937

JOB |

Energies

Energy Value Units
SCF Done: -271.359919207 Eh
Zero-point correction 0.137006 Eh
Thermal correction to Energy 0.144868 Eh
Thermal correction to Enthalpy 0.145812 Eh
Thermal correction to Gibbs Free Energy 0.105896 Eh
Sum of electronic and zero-point Energies -271.222913 Eh
Sum of electronic and thermal Energies -271.215052 Eh
Sum of electronic and thermal Enthalpies -271.214107 Eh
Sum of electronic and thermal Free Energies -271.254023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8669 0.8978 1.6548 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0795 -37.6044 -42.2395 -1.1669 0.0333 -0.3581

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