GENERAL INFO

Title: 000140633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72552
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: -502.126473236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9218 1.2935 0.2769 1.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1411 -69.8665 -74.4694 -3.4781 -0.1594 -0.2462

JOB |

Energies

Energy Value Units
SCF Done: -502.126497586 Eh
Zero-point correction 0.218649 Eh
Thermal correction to Energy 0.230402 Eh
Thermal correction to Enthalpy 0.231347 Eh
Thermal correction to Gibbs Free Energy 0.180671 Eh
Sum of electronic and zero-point Energies -501.907848 Eh
Sum of electronic and thermal Energies -501.896095 Eh
Sum of electronic and thermal Enthalpies -501.895151 Eh
Sum of electronic and thermal Free Energies -501.945826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9386 1.2886 0.2403 1.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1919 -69.9452 -74.4482 -3.2812 -0.1264 -0.3813

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