GENERAL INFO

Title: 000064811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38852
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: -577.236133223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5076 0.5624 0.3797 1.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8068 -73.5368 -82.0058 4.9246 -0.7458 5.7710

JOB |

Energies

Energy Value Units
SCF Done: -577.236119900 Eh
Zero-point correction 0.225382 Eh
Thermal correction to Energy 0.236542 Eh
Thermal correction to Enthalpy 0.237486 Eh
Thermal correction to Gibbs Free Energy 0.185791 Eh
Sum of electronic and zero-point Energies -577.010738 Eh
Sum of electronic and thermal Energies -576.999578 Eh
Sum of electronic and thermal Enthalpies -576.998634 Eh
Sum of electronic and thermal Free Energies -577.050329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5166 0.5616 -0.3429 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1668 -73.0033 -82.7020 -4.6021 -1.0453 -5.1991

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