GENERAL INFO

Title: 000214179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128121
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: -863.231189943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8555 1.4146 2.9844 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9980 -113.1223 -117.1232 0.1935 -2.8343 -6.4197

JOB |

Energies

Energy Value Units
SCF Done: -863.231184514 Eh
Zero-point correction 0.317181 Eh
Thermal correction to Energy 0.336290 Eh
Thermal correction to Enthalpy 0.337235 Eh
Thermal correction to Gibbs Free Energy 0.268639 Eh
Sum of electronic and zero-point Energies -862.914003 Eh
Sum of electronic and thermal Energies -862.894894 Eh
Sum of electronic and thermal Enthalpies -862.893950 Eh
Sum of electronic and thermal Free Energies -862.962545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3691 -1.2195 -3.5675 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0596 -111.5239 -120.2833 2.1092 -1.6733 -1.2522

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