GENERAL INFO

Title: 000294815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185967
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: -863.263653149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 0.0448 -0.2761 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7961 -116.3424 -110.6780 -1.9613 -6.3995 -1.7285

JOB |

Energies

Energy Value Units
SCF Done: -863.263566289 Eh
Zero-point correction 0.319187 Eh
Thermal correction to Energy 0.338003 Eh
Thermal correction to Enthalpy 0.338947 Eh
Thermal correction to Gibbs Free Energy 0.266582 Eh
Sum of electronic and zero-point Energies -862.944379 Eh
Sum of electronic and thermal Energies -862.925563 Eh
Sum of electronic and thermal Enthalpies -862.924619 Eh
Sum of electronic and thermal Free Energies -862.996984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9420 -0.1329 0.3439 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1147 -116.0220 -111.5959 1.8692 6.8182 -1.1712

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