GENERAL INFO

Title: 000292886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O
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: -843.355845753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2262 2.2562 1.1541 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0606 -114.8745 -119.7920 3.0057 2.8107 -2.7220

JOB |

Energies

Energy Value Units
SCF Done: -843.355872028 Eh
Zero-point correction 0.332713 Eh
Thermal correction to Energy 0.350719 Eh
Thermal correction to Enthalpy 0.351663 Eh
Thermal correction to Gibbs Free Energy 0.285989 Eh
Sum of electronic and zero-point Energies -843.023159 Eh
Sum of electronic and thermal Energies -843.005153 Eh
Sum of electronic and thermal Enthalpies -843.004209 Eh
Sum of electronic and thermal Free Energies -843.069883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3444 -1.9147 1.4056 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8435 -113.6979 -121.0259 2.0002 -1.8085 1.5843

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