GENERAL INFO

Title: 000225844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.430192608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7370 -3.6398 1.0481 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2121 -75.3235 -81.5887 6.0513 -1.4690 -1.5278

JOB |

Energies

Energy Value Units
SCF Done: -557.430179466 Eh
Zero-point correction 0.235128 Eh
Thermal correction to Energy 0.248952 Eh
Thermal correction to Enthalpy 0.249896 Eh
Thermal correction to Gibbs Free Energy 0.192334 Eh
Sum of electronic and zero-point Energies -557.195051 Eh
Sum of electronic and thermal Energies -557.181228 Eh
Sum of electronic and thermal Enthalpies -557.180283 Eh
Sum of electronic and thermal Free Energies -557.237845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7340 -3.7879 -0.0245 3.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0210 -75.3296 -81.9269 -5.7912 -0.1351 0.1419

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