GENERAL INFO

Title: 000008107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5547
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: -347.698013489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -0.2311 0.0066 0.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3782 -45.9442 -44.3127 11.6126 -0.0515 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -347.698012499 Eh
Zero-point correction 0.165916 Eh
Thermal correction to Energy 0.175465 Eh
Thermal correction to Enthalpy 0.176409 Eh
Thermal correction to Gibbs Free Energy 0.130981 Eh
Sum of electronic and zero-point Energies -347.532097 Eh
Sum of electronic and thermal Energies -347.522548 Eh
Sum of electronic and thermal Enthalpies -347.521604 Eh
Sum of electronic and thermal Free Energies -347.567032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0570 0.2322 0.0062 0.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9481 -46.3690 -44.3127 11.4437 0.0285 -0.0016

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