GENERAL INFO

Title: 000015287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2
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: -347.706629505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 1.2860 0.5300 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9883 -42.4912 -45.9129 2.8666 -4.0427 -2.1360

JOB |

Energies

Energy Value Units
SCF Done: -347.706620756 Eh
Zero-point correction 0.164796 Eh
Thermal correction to Energy 0.174410 Eh
Thermal correction to Enthalpy 0.175354 Eh
Thermal correction to Gibbs Free Energy 0.129994 Eh
Sum of electronic and zero-point Energies -347.541825 Eh
Sum of electronic and thermal Energies -347.532211 Eh
Sum of electronic and thermal Enthalpies -347.531267 Eh
Sum of electronic and thermal Free Energies -347.576627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 -1.3719 -0.2860 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1918 -43.5395 -44.7343 -1.9535 4.7496 -2.5719

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