GENERAL INFO

Title: 000256347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O2
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: -346.481135426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6328 -1.5052 1.5006 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8687 -44.0288 -43.6480 5.0585 -1.3826 1.4215

JOB |

Energies

Energy Value Units
SCF Done: -346.481132336 Eh
Zero-point correction 0.142272 Eh
Thermal correction to Energy 0.151064 Eh
Thermal correction to Enthalpy 0.152008 Eh
Thermal correction to Gibbs Free Energy 0.108568 Eh
Sum of electronic and zero-point Energies -346.338860 Eh
Sum of electronic and thermal Energies -346.330068 Eh
Sum of electronic and thermal Enthalpies -346.329124 Eh
Sum of electronic and thermal Free Energies -346.372564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -2.7268 0.5817 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3436 -46.6967 -42.4147 2.7194 1.5009 -0.0081

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