GENERAL INFO

Title: 000031344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20240
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: -347.712322617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9471 -2.3735 2.1719 3.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1171 -47.3068 -44.0295 -3.8194 0.2953 0.8204

JOB |

Energies

Energy Value Units
SCF Done: -347.712328216 Eh
Zero-point correction 0.164951 Eh
Thermal correction to Energy 0.174330 Eh
Thermal correction to Enthalpy 0.175274 Eh
Thermal correction to Gibbs Free Energy 0.131948 Eh
Sum of electronic and zero-point Energies -347.547377 Eh
Sum of electronic and thermal Energies -347.537998 Eh
Sum of electronic and thermal Enthalpies -347.537054 Eh
Sum of electronic and thermal Free Energies -347.580380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7914 2.3504 -2.3255 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7187 -47.6179 -44.2480 3.4131 -0.3898 1.1513

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