GENERAL INFO

Title: 000241635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146343
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: -577.260454897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 -0.5937 3.8265 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1172 -80.2257 -74.4489 1.6970 0.5651 -0.1524

JOB |

Energies

Energy Value Units
SCF Done: -577.260422801 Eh
Zero-point correction 0.222196 Eh
Thermal correction to Energy 0.235540 Eh
Thermal correction to Enthalpy 0.236484 Eh
Thermal correction to Gibbs Free Energy 0.180623 Eh
Sum of electronic and zero-point Energies -577.038227 Eh
Sum of electronic and thermal Energies -577.024883 Eh
Sum of electronic and thermal Enthalpies -577.023938 Eh
Sum of electronic and thermal Free Energies -577.079799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7856 4.1100 0.0153 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9041 -73.7349 -80.2268 -1.9168 -0.0303 -0.0632

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