GENERAL INFO

Title: 000279265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.280025561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5630 0.0396 -1.6097 4.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4841 -114.3177 -109.1962 -0.0406 -0.8706 -5.9922

JOB |

Energies

Energy Value Units
SCF Done: -863.280015665 Eh
Zero-point correction 0.319064 Eh
Thermal correction to Energy 0.337630 Eh
Thermal correction to Enthalpy 0.338574 Eh
Thermal correction to Gibbs Free Energy 0.267027 Eh
Sum of electronic and zero-point Energies -862.960951 Eh
Sum of electronic and thermal Energies -862.942386 Eh
Sum of electronic and thermal Enthalpies -862.941442 Eh
Sum of electronic and thermal Free Energies -863.012989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5784 -0.6596 -1.4194 4.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0223 -109.1584 -114.5516 0.5832 1.1363 5.9167

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