GENERAL INFO

Title: 000025298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17600
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: -347.704823263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0536 -0.7511 2.1084 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6232 -43.3696 -45.2240 1.1896 0.9996 -0.5946

JOB |

Energies

Energy Value Units
SCF Done: -347.704807624 Eh
Zero-point correction 0.164678 Eh
Thermal correction to Energy 0.174305 Eh
Thermal correction to Enthalpy 0.175250 Eh
Thermal correction to Gibbs Free Energy 0.129714 Eh
Sum of electronic and zero-point Energies -347.540130 Eh
Sum of electronic and thermal Energies -347.530502 Eh
Sum of electronic and thermal Enthalpies -347.529558 Eh
Sum of electronic and thermal Free Energies -347.575094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 -0.9325 2.0447 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6701 -43.2739 -45.1839 1.0298 1.0374 -0.5476

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