GENERAL INFO

Title: 000118050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 1
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: -843.391210953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0140 3.4361 0.3134 3.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8480 -114.0578 -111.5614 2.9981 2.8012 2.3598

JOB |

Energies

Energy Value Units
SCF Done: -843.391184661 Eh
Zero-point correction 0.333392 Eh
Thermal correction to Energy 0.351655 Eh
Thermal correction to Enthalpy 0.352599 Eh
Thermal correction to Gibbs Free Energy 0.285531 Eh
Sum of electronic and zero-point Energies -843.057793 Eh
Sum of electronic and thermal Energies -843.039529 Eh
Sum of electronic and thermal Enthalpies -843.038585 Eh
Sum of electronic and thermal Free Energies -843.105654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2743 -3.2254 -0.9524 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1792 -114.9574 -110.1560 -1.6051 -3.1152 1.6499

Report data Creative Commons License
This HTML file Creative Commons License