GENERAL INFO

Title: 000292314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181221
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: -863.315376919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0582 1.5604 4.6837 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9174 -120.8653 -118.6345 -0.6460 -4.2891 4.3441

JOB |

Energies

Energy Value Units
SCF Done: -863.315346285 Eh
Zero-point correction 0.322995 Eh
Thermal correction to Energy 0.340425 Eh
Thermal correction to Enthalpy 0.341369 Eh
Thermal correction to Gibbs Free Energy 0.276740 Eh
Sum of electronic and zero-point Energies -862.992351 Eh
Sum of electronic and thermal Energies -862.974921 Eh
Sum of electronic and thermal Enthalpies -862.973977 Eh
Sum of electronic and thermal Free Energies -863.038606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0236 -4.9505 -0.0899 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9463 -116.6480 -122.8435 -2.5883 -2.2226 2.2985

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