GENERAL INFO

Title: 000212608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.414446331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 -1.6343 1.1710 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1301 -111.0209 -117.8287 -8.8775 0.4824 -2.3192

JOB |

Energies

Energy Value Units
SCF Done: -864.414420196 Eh
Zero-point correction 0.340414 Eh
Thermal correction to Energy 0.359984 Eh
Thermal correction to Enthalpy 0.360928 Eh
Thermal correction to Gibbs Free Energy 0.290292 Eh
Sum of electronic and zero-point Energies -864.074006 Eh
Sum of electronic and thermal Energies -864.054436 Eh
Sum of electronic and thermal Enthalpies -864.053492 Eh
Sum of electronic and thermal Free Energies -864.124129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1275 -1.3960 1.5080 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8284 -115.7765 -117.2743 -9.0008 3.1919 -2.2514

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