GENERAL INFO

Title: 000271758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171767
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: -577.281111554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 3.6444 0.3978 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4970 -80.5012 -80.7862 2.4600 0.6895 -0.2523

JOB |

Energies

Energy Value Units
SCF Done: -577.281107760 Eh
Zero-point correction 0.222615 Eh
Thermal correction to Energy 0.235293 Eh
Thermal correction to Enthalpy 0.236237 Eh
Thermal correction to Gibbs Free Energy 0.183251 Eh
Sum of electronic and zero-point Energies -577.058492 Eh
Sum of electronic and thermal Energies -577.045815 Eh
Sum of electronic and thermal Enthalpies -577.044871 Eh
Sum of electronic and thermal Free Energies -577.097856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 -3.6542 0.1888 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7993 -80.1359 -80.6914 3.2190 -1.1718 0.3451

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