GENERAL INFO

Title: 000179527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.923361515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5398 -0.8534 -0.2270 4.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7602 -64.2396 -72.6815 -6.0432 -0.7680 0.2540

JOB |

Energies

Energy Value Units
SCF Done: -500.923330020 Eh
Zero-point correction 0.199325 Eh
Thermal correction to Energy 0.209450 Eh
Thermal correction to Enthalpy 0.210394 Eh
Thermal correction to Gibbs Free Energy 0.163697 Eh
Sum of electronic and zero-point Energies -500.724005 Eh
Sum of electronic and thermal Energies -500.713880 Eh
Sum of electronic and thermal Enthalpies -500.712936 Eh
Sum of electronic and thermal Free Energies -500.759633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5201 0.9789 -0.0333 4.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9858 -64.4683 -72.6606 -6.3638 0.0411 -0.1535

Report data Creative Commons License
This HTML file Creative Commons License