GENERAL INFO

Title: 000021028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14609
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: -577.267138321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 0.0317 1.6170 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9754 -70.2896 -86.9407 -0.0457 -2.7734 -0.3220

JOB |

Energies

Energy Value Units
SCF Done: -577.267137309 Eh
Zero-point correction 0.221265 Eh
Thermal correction to Energy 0.233834 Eh
Thermal correction to Enthalpy 0.234778 Eh
Thermal correction to Gibbs Free Energy 0.181968 Eh
Sum of electronic and zero-point Energies -577.045873 Eh
Sum of electronic and thermal Energies -577.033303 Eh
Sum of electronic and thermal Enthalpies -577.032359 Eh
Sum of electronic and thermal Free Energies -577.085169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 0.0035 -1.6180 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0477 -70.2835 -86.8511 0.0024 -2.6268 0.0268

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