GENERAL INFO

Title: 000281478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O
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: -270.164156075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 -1.3783 1.2848 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4849 -33.3863 -37.8249 -4.0390 2.2875 0.9509

JOB |

Energies

Energy Value Units
SCF Done: -270.164156469 Eh
Zero-point correction 0.117884 Eh
Thermal correction to Energy 0.123750 Eh
Thermal correction to Enthalpy 0.124694 Eh
Thermal correction to Gibbs Free Energy 0.088622 Eh
Sum of electronic and zero-point Energies -270.046273 Eh
Sum of electronic and thermal Energies -270.040406 Eh
Sum of electronic and thermal Enthalpies -270.039462 Eh
Sum of electronic and thermal Free Energies -270.075534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 1.3926 1.2711 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3996 -33.4455 -37.9175 -3.9535 -2.1206 -1.0979

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