GENERAL INFO

Title: 000234178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.009275143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8518 0.9032 2.5031 2.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3718 -96.9604 -121.9820 1.8324 -3.4432 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -862.009271856 Eh
Zero-point correction 0.294228 Eh
Thermal correction to Energy 0.313328 Eh
Thermal correction to Enthalpy 0.314272 Eh
Thermal correction to Gibbs Free Energy 0.241308 Eh
Sum of electronic and zero-point Energies -861.715044 Eh
Sum of electronic and thermal Energies -861.695944 Eh
Sum of electronic and thermal Enthalpies -861.695000 Eh
Sum of electronic and thermal Free Energies -861.767964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8395 1.0081 -2.4668 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5879 -97.0940 -121.7157 -1.3931 -3.8265 1.2956

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