GENERAL INFO

Title: 000269300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O2
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: -383.377140849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7819 1.2035 -0.0003 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5571 -37.0528 -46.8714 1.0103 0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -383.377131879 Eh
Zero-point correction 0.125746 Eh
Thermal correction to Energy 0.134238 Eh
Thermal correction to Enthalpy 0.135182 Eh
Thermal correction to Gibbs Free Energy 0.092643 Eh
Sum of electronic and zero-point Energies -383.251386 Eh
Sum of electronic and thermal Energies -383.242894 Eh
Sum of electronic and thermal Enthalpies -383.241950 Eh
Sum of electronic and thermal Free Energies -383.284489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 1.2378 -0.0003 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6572 -37.0970 -46.8714 1.5525 0.0007 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License