GENERAL INFO

Title: 000229461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.259452911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5454 3.8477 0.3262 4.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5500 -110.2761 -117.1838 16.5820 3.0118 -15.7976

JOB |

Energies

Energy Value Units
SCF Done: -863.259484705 Eh
Zero-point correction 0.322093 Eh
Thermal correction to Energy 0.339774 Eh
Thermal correction to Enthalpy 0.340718 Eh
Thermal correction to Gibbs Free Energy 0.276415 Eh
Sum of electronic and zero-point Energies -862.937391 Eh
Sum of electronic and thermal Energies -862.919710 Eh
Sum of electronic and thermal Enthalpies -862.918766 Eh
Sum of electronic and thermal Free Energies -862.983069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6723 -3.2191 -1.9723 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8501 -99.8494 -128.4027 -12.9077 -9.2573 -7.0534

Report data Creative Commons License
This HTML file Creative Commons License