GENERAL INFO

Title: 000038020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.116403263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 0.0019 1.4208 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9949 -66.3614 -76.3915 3.8814 -0.9924 -4.5530

JOB |

Energies

Energy Value Units
SCF Done: -502.116421617 Eh
Zero-point correction 0.219686 Eh
Thermal correction to Energy 0.230881 Eh
Thermal correction to Enthalpy 0.231825 Eh
Thermal correction to Gibbs Free Energy 0.183788 Eh
Sum of electronic and zero-point Energies -501.896736 Eh
Sum of electronic and thermal Energies -501.885541 Eh
Sum of electronic and thermal Enthalpies -501.884597 Eh
Sum of electronic and thermal Free Energies -501.932634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.0126 -1.4155 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5396 -66.2890 -76.2158 -3.9392 0.7115 -4.7115

Report data Creative Commons License
This HTML file Creative Commons License