GENERAL INFO

Title: 000095633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109270
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: -577.242462375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7215 1.0806 0.1507 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7865 -76.4754 -78.6440 -4.8476 3.9444 -0.9679

JOB |

Energies

Energy Value Units
SCF Done: -577.242494534 Eh
Zero-point correction 0.224901 Eh
Thermal correction to Energy 0.237036 Eh
Thermal correction to Enthalpy 0.237980 Eh
Thermal correction to Gibbs Free Energy 0.184454 Eh
Sum of electronic and zero-point Energies -577.017593 Eh
Sum of electronic and thermal Energies -577.005458 Eh
Sum of electronic and thermal Enthalpies -577.004514 Eh
Sum of electronic and thermal Free Energies -577.058040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 1.0268 0.2458 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9706 -76.7132 -78.9176 -4.4262 3.2890 -0.6057

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