GENERAL INFO

Title: 000007823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5809
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: -462.104578258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 -0.3104 -2.7394 2.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6417 -57.7002 -49.9213 -1.8761 1.6806 -1.2320

JOB |

Energies

Energy Value Units
SCF Done: -462.104573058 Eh
Zero-point correction 0.198397 Eh
Thermal correction to Energy 0.210047 Eh
Thermal correction to Enthalpy 0.210992 Eh
Thermal correction to Gibbs Free Energy 0.160104 Eh
Sum of electronic and zero-point Energies -461.906176 Eh
Sum of electronic and thermal Energies -461.894526 Eh
Sum of electronic and thermal Enthalpies -461.893582 Eh
Sum of electronic and thermal Free Energies -461.944469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 -0.0506 2.7604 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6635 -57.3823 -50.4838 1.8130 1.3099 1.8913

Report data Creative Commons License
This HTML file Creative Commons License