GENERAL INFO

Title: 000029420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -347.705310315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6711 2.6104 2.2378 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8316 -47.7180 -41.3483 -4.0673 -1.3158 -2.0420

JOB |

Energies

Energy Value Units
SCF Done: -347.705283563 Eh
Zero-point correction 0.164846 Eh
Thermal correction to Energy 0.174494 Eh
Thermal correction to Enthalpy 0.175438 Eh
Thermal correction to Gibbs Free Energy 0.129849 Eh
Sum of electronic and zero-point Energies -347.540438 Eh
Sum of electronic and thermal Energies -347.530790 Eh
Sum of electronic and thermal Enthalpies -347.529845 Eh
Sum of electronic and thermal Free Energies -347.575434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 2.4725 2.4428 3.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2262 -48.1768 -41.8193 -3.6113 -1.5262 -2.8383

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