GENERAL INFO

Title: 000007650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4226
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: -577.269691106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2017 1.6084 -0.0868 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1977 -83.7897 -70.5030 -3.9881 0.4416 0.3875

JOB |

Energies

Energy Value Units
SCF Done: -577.269683722 Eh
Zero-point correction 0.222855 Eh
Thermal correction to Energy 0.235423 Eh
Thermal correction to Enthalpy 0.236367 Eh
Thermal correction to Gibbs Free Energy 0.180685 Eh
Sum of electronic and zero-point Energies -577.046829 Eh
Sum of electronic and thermal Energies -577.034261 Eh
Sum of electronic and thermal Enthalpies -577.033316 Eh
Sum of electronic and thermal Free Energies -577.088999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 -1.5393 0.5332 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5979 -82.2995 -72.1513 -3.3526 0.9344 4.4328

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