GENERAL INFO

Title: 000141833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.276491097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -0.9366 1.3494 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2133 -66.6186 -79.5529 -3.1047 9.2304 0.3706

JOB |

Energies

Energy Value Units
SCF Done: -577.276481586 Eh
Zero-point correction 0.221940 Eh
Thermal correction to Energy 0.235041 Eh
Thermal correction to Enthalpy 0.235985 Eh
Thermal correction to Gibbs Free Energy 0.178565 Eh
Sum of electronic and zero-point Energies -577.054542 Eh
Sum of electronic and thermal Energies -577.041441 Eh
Sum of electronic and thermal Enthalpies -577.040497 Eh
Sum of electronic and thermal Free Energies -577.097917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 0.9878 1.3726 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4225 -66.9882 -79.8557 -3.7322 -9.1668 -0.8370

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