GENERAL INFO

Title: 000224693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130774
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: -863.248383786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 -1.3371 1.9030 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1553 -109.5378 -118.3154 0.4799 1.3704 2.5597

JOB |

Energies

Energy Value Units
SCF Done: -863.248366764 Eh
Zero-point correction 0.318392 Eh
Thermal correction to Energy 0.337283 Eh
Thermal correction to Enthalpy 0.338227 Eh
Thermal correction to Gibbs Free Energy 0.270990 Eh
Sum of electronic and zero-point Energies -862.929975 Eh
Sum of electronic and thermal Energies -862.911084 Eh
Sum of electronic and thermal Enthalpies -862.910140 Eh
Sum of electronic and thermal Free Energies -862.977377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 -1.3405 -1.8935 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0910 -109.6794 -118.4122 -0.4890 1.2697 -2.7057

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