GENERAL INFO

Title: 000048918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.256935814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 1.8246 2.0085 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5576 -119.9552 -116.8462 7.1061 0.4714 2.7261

JOB |

Energies

Energy Value Units
SCF Done: -863.256955011 Eh
Zero-point correction 0.319203 Eh
Thermal correction to Energy 0.338209 Eh
Thermal correction to Enthalpy 0.339154 Eh
Thermal correction to Gibbs Free Energy 0.267215 Eh
Sum of electronic and zero-point Energies -862.937752 Eh
Sum of electronic and thermal Energies -862.918746 Eh
Sum of electronic and thermal Enthalpies -862.917801 Eh
Sum of electronic and thermal Free Energies -862.989740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -2.7003 0.2758 2.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4019 -115.7951 -121.1177 5.6891 3.9115 -1.9636

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