GENERAL INFO

Title: 000107630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84851
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: -502.056663681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 0.3519 -0.1840 0.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5407 -64.3067 -68.7233 0.7863 2.4024 -1.0406

JOB |

Energies

Energy Value Units
SCF Done: -502.056664705 Eh
Zero-point correction 0.216348 Eh
Thermal correction to Energy 0.229201 Eh
Thermal correction to Enthalpy 0.230145 Eh
Thermal correction to Gibbs Free Energy 0.175279 Eh
Sum of electronic and zero-point Energies -501.840316 Eh
Sum of electronic and thermal Energies -501.827464 Eh
Sum of electronic and thermal Enthalpies -501.826520 Eh
Sum of electronic and thermal Free Energies -501.881386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 -0.3533 0.1745 0.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5261 -64.2343 -68.7696 -0.6485 -2.4451 -0.9238

Report data Creative Commons License
This HTML file Creative Commons License