GENERAL INFO

Title: 000093619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65025
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: -502.058150646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9315 2.5683 -1.2997 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6381 -71.9389 -72.0530 10.4087 -1.8003 1.3490

JOB |

Energies

Energy Value Units
SCF Done: -502.058156223 Eh
Zero-point correction 0.218816 Eh
Thermal correction to Energy 0.230187 Eh
Thermal correction to Enthalpy 0.231131 Eh
Thermal correction to Gibbs Free Energy 0.180303 Eh
Sum of electronic and zero-point Energies -501.839340 Eh
Sum of electronic and thermal Energies -501.827969 Eh
Sum of electronic and thermal Enthalpies -501.827025 Eh
Sum of electronic and thermal Free Energies -501.877854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8837 -2.6959 1.0955 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0948 -72.4184 -71.8675 -10.3631 0.8767 1.4685

Report data Creative Commons License
This HTML file Creative Commons License