GENERAL INFO

Title: 000145482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79304
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: -577.265385414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0663 -1.7001 -2.5564 5.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1656 -78.2362 -73.7760 2.5838 5.7596 -2.8827

JOB |

Energies

Energy Value Units
SCF Done: -577.265456462 Eh
Zero-point correction 0.225840 Eh
Thermal correction to Energy 0.236891 Eh
Thermal correction to Enthalpy 0.237835 Eh
Thermal correction to Gibbs Free Energy 0.189214 Eh
Sum of electronic and zero-point Energies -577.039617 Eh
Sum of electronic and thermal Energies -577.028566 Eh
Sum of electronic and thermal Enthalpies -577.027622 Eh
Sum of electronic and thermal Free Energies -577.076243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6117 -3.0349 -2.1477 5.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2283 -80.6763 -72.7280 5.1661 4.6109 -2.7777

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