GENERAL INFO

Title: 000176951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.349000850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0465 0.4303 0.9532 3.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2760 -48.7735 -45.0096 -0.3193 -0.7483 -2.2710

JOB |

Energies

Energy Value Units
SCF Done: -383.348990202 Eh
Zero-point correction 0.128094 Eh
Thermal correction to Energy 0.135407 Eh
Thermal correction to Enthalpy 0.136351 Eh
Thermal correction to Gibbs Free Energy 0.096865 Eh
Sum of electronic and zero-point Energies -383.220896 Eh
Sum of electronic and thermal Energies -383.213583 Eh
Sum of electronic and thermal Enthalpies -383.212639 Eh
Sum of electronic and thermal Free Energies -383.252125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1330 -0.2970 0.6871 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5344 -48.4736 -45.1238 -0.7190 -0.1561 2.5134

Report data Creative Commons License
This HTML file Creative Commons License