GENERAL INFO

Title: 000020799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1
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: -271.359611526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 -0.4824 -1.6304 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9185 -36.3221 -40.6877 -1.5249 -3.7135 0.6058

JOB |

Energies

Energy Value Units
SCF Done: -271.359616028 Eh
Zero-point correction 0.137664 Eh
Thermal correction to Energy 0.145895 Eh
Thermal correction to Enthalpy 0.146839 Eh
Thermal correction to Gibbs Free Energy 0.105362 Eh
Sum of electronic and zero-point Energies -271.221952 Eh
Sum of electronic and thermal Energies -271.213721 Eh
Sum of electronic and thermal Enthalpies -271.212777 Eh
Sum of electronic and thermal Free Energies -271.254254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 -0.5552 1.6118 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0447 -36.2653 -40.5585 1.6630 -3.7830 -0.4608

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