GENERAL INFO

Title: 000020447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.066924481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9217 1.5667 -0.2952 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5137 -71.1877 -72.1545 4.0322 -1.5500 -3.1579

JOB |

Energies

Energy Value Units
SCF Done: -576.066928063 Eh
Zero-point correction 0.199322 Eh
Thermal correction to Energy 0.212220 Eh
Thermal correction to Enthalpy 0.213164 Eh
Thermal correction to Gibbs Free Energy 0.158658 Eh
Sum of electronic and zero-point Energies -575.867606 Eh
Sum of electronic and thermal Energies -575.854708 Eh
Sum of electronic and thermal Enthalpies -575.853764 Eh
Sum of electronic and thermal Free Energies -575.908270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 1.6077 0.1569 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1289 -69.8192 -73.7818 4.3326 -0.4037 -2.4423

Report data Creative Commons License
This HTML file Creative Commons License