GENERAL INFO

Title: 000250087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.225591771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8750 -2.3558 0.0070 3.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1383 -78.6467 -80.6329 6.6986 0.0326 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -577.225588622 Eh
Zero-point correction 0.220303 Eh
Thermal correction to Energy 0.234067 Eh
Thermal correction to Enthalpy 0.235011 Eh
Thermal correction to Gibbs Free Energy 0.179145 Eh
Sum of electronic and zero-point Energies -577.005286 Eh
Sum of electronic and thermal Energies -576.991521 Eh
Sum of electronic and thermal Enthalpies -576.990577 Eh
Sum of electronic and thermal Free Energies -577.046444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8605 -2.3734 -0.0006 3.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0991 -78.9180 -80.6330 6.3203 -0.0041 -0.0026

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