GENERAL INFO

Title: 000154031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97927
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: -502.050886979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2362 -0.5040 -0.6267 8.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9439 -74.3836 -67.8053 -2.1839 -3.2542 5.9242

JOB |

Energies

Energy Value Units
SCF Done: -502.050935044 Eh
Zero-point correction 0.214106 Eh
Thermal correction to Energy 0.227898 Eh
Thermal correction to Enthalpy 0.228842 Eh
Thermal correction to Gibbs Free Energy 0.172123 Eh
Sum of electronic and zero-point Energies -501.836829 Eh
Sum of electronic and thermal Energies -501.823037 Eh
Sum of electronic and thermal Enthalpies -501.822093 Eh
Sum of electronic and thermal Free Energies -501.878812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2257 0.8131 -0.3906 8.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6931 -64.6271 -77.6326 4.1732 -1.3759 -1.8322

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