GENERAL INFO

Title: 000168354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3
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: -462.134976478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 -1.2236 -0.0665 1.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6310 -54.9141 -55.9410 -0.6989 1.0588 -0.5985

JOB |

Energies

Energy Value Units
SCF Done: -462.135028770 Eh
Zero-point correction 0.196550 Eh
Thermal correction to Energy 0.208546 Eh
Thermal correction to Enthalpy 0.209491 Eh
Thermal correction to Gibbs Free Energy 0.158551 Eh
Sum of electronic and zero-point Energies -461.938479 Eh
Sum of electronic and thermal Energies -461.926482 Eh
Sum of electronic and thermal Enthalpies -461.925538 Eh
Sum of electronic and thermal Free Energies -461.976478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5743 1.2090 -0.1992 1.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6169 -55.2588 -55.5676 0.5139 -1.2867 -0.8156

Report data Creative Commons License
This HTML file Creative Commons License