GENERAL INFO

Title: 000016399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.616774983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8619 0.9399 -0.4932 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9940 -48.1274 -42.4914 -2.3548 -0.0856 1.9029

JOB |

Energies

Energy Value Units
SCF Done: -310.616797711 Eh
Zero-point correction 0.166430 Eh
Thermal correction to Energy 0.175438 Eh
Thermal correction to Enthalpy 0.176382 Eh
Thermal correction to Gibbs Free Energy 0.133260 Eh
Sum of electronic and zero-point Energies -310.450368 Eh
Sum of electronic and thermal Energies -310.441360 Eh
Sum of electronic and thermal Enthalpies -310.440415 Eh
Sum of electronic and thermal Free Energies -310.483538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 -0.9820 -0.5169 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7058 -48.3516 -42.4925 -1.9933 0.2026 -1.9645

Report data Creative Commons License
This HTML file Creative Commons License