GENERAL INFO

Title: 000107243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85296
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: -383.363861113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1251 -1.6006 -0.4645 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6768 -44.0543 -47.7510 -2.4498 -3.3088 -1.0729

JOB |

Energies

Energy Value Units
SCF Done: -383.363858272 Eh
Zero-point correction 0.127312 Eh
Thermal correction to Energy 0.135209 Eh
Thermal correction to Enthalpy 0.136154 Eh
Thermal correction to Gibbs Free Energy 0.094807 Eh
Sum of electronic and zero-point Energies -383.236546 Eh
Sum of electronic and thermal Energies -383.228649 Eh
Sum of electronic and thermal Enthalpies -383.227705 Eh
Sum of electronic and thermal Free Energies -383.269052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0813 -1.3967 -1.0058 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9539 -43.8170 -48.2113 -1.1240 -3.8209 0.1889

Report data Creative Commons License
This HTML file Creative Commons License