GENERAL INFO

Title: 000020859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14745
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: -347.699110121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6066 0.9752 2.2767 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0293 -40.0177 -45.5611 1.0596 -2.2978 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -347.699122981 Eh
Zero-point correction 0.164910 Eh
Thermal correction to Energy 0.174482 Eh
Thermal correction to Enthalpy 0.175427 Eh
Thermal correction to Gibbs Free Energy 0.130482 Eh
Sum of electronic and zero-point Energies -347.534213 Eh
Sum of electronic and thermal Energies -347.524641 Eh
Sum of electronic and thermal Enthalpies -347.523696 Eh
Sum of electronic and thermal Free Energies -347.568641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 -0.9273 2.2615 2.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9360 -39.9984 -45.6590 0.9594 2.2474 0.3821

Report data Creative Commons License
This HTML file Creative Commons License