GENERAL INFO

Title: 000093269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59393
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: -347.718760138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6452 -0.0760 2.2015 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8946 -45.3111 -44.1793 -3.8484 0.6765 -2.8231

JOB |

Energies

Energy Value Units
SCF Done: -347.718737478 Eh
Zero-point correction 0.165180 Eh
Thermal correction to Energy 0.174663 Eh
Thermal correction to Enthalpy 0.175608 Eh
Thermal correction to Gibbs Free Energy 0.130525 Eh
Sum of electronic and zero-point Energies -347.553558 Eh
Sum of electronic and thermal Energies -347.544074 Eh
Sum of electronic and thermal Enthalpies -347.543130 Eh
Sum of electronic and thermal Free Energies -347.588213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6346 0.2171 2.2002 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0522 -44.8765 -44.5175 -3.9200 -0.4256 2.8319

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