GENERAL INFO

Title: 000076674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.691722204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 0.7857 0.0529 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6928 -49.5254 -62.9654 3.4648 -0.0695 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -460.691735778 Eh
Zero-point correction 0.160716 Eh
Thermal correction to Energy 0.170875 Eh
Thermal correction to Enthalpy 0.171819 Eh
Thermal correction to Gibbs Free Energy 0.125043 Eh
Sum of electronic and zero-point Energies -460.531020 Eh
Sum of electronic and thermal Energies -460.520861 Eh
Sum of electronic and thermal Enthalpies -460.519917 Eh
Sum of electronic and thermal Free Energies -460.566692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0396 0.8372 0.0521 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0907 -49.4140 -62.9652 3.1869 -0.0743 0.0875

Report data Creative Commons License
This HTML file Creative Commons License