GENERAL INFO

Title: 000238471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145484
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: -843.371371128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 -4.1470 -3.2795 5.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6739 -117.4421 -115.1480 -3.4629 0.3208 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -843.371412802 Eh
Zero-point correction 0.330208 Eh
Thermal correction to Energy 0.349482 Eh
Thermal correction to Enthalpy 0.350426 Eh
Thermal correction to Gibbs Free Energy 0.279804 Eh
Sum of electronic and zero-point Energies -843.041205 Eh
Sum of electronic and thermal Energies -843.021931 Eh
Sum of electronic and thermal Enthalpies -843.020986 Eh
Sum of electronic and thermal Free Energies -843.091609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7746 4.3946 -2.9356 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5506 -117.2974 -115.0958 -2.9047 -1.2507 -0.1449

Report data Creative Commons License
This HTML file Creative Commons License