GENERAL INFO

Title: 000299276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.944568842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 1.3167 0.0946 1.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3963 -105.4947 -117.0507 -2.9309 0.7522 1.6267

JOB |

Energies

Energy Value Units
SCF Done: -786.944572037 Eh
Zero-point correction 0.292788 Eh
Thermal correction to Energy 0.309998 Eh
Thermal correction to Enthalpy 0.310942 Eh
Thermal correction to Gibbs Free Energy 0.246246 Eh
Sum of electronic and zero-point Energies -786.651784 Eh
Sum of electronic and thermal Energies -786.634574 Eh
Sum of electronic and thermal Enthalpies -786.633630 Eh
Sum of electronic and thermal Free Energies -786.698326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6931 1.3293 -0.0958 1.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4590 -105.8997 -117.0397 2.8575 0.4215 -1.7383

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