GENERAL INFO

Title: 000022657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 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: -750.034214472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3058 -0.3582 2.0866 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2722 -110.6795 -99.7093 5.0891 -1.5783 10.7711

JOB |

Energies

Energy Value Units
SCF Done: -750.034245183 Eh
Zero-point correction 0.309874 Eh
Thermal correction to Energy 0.326857 Eh
Thermal correction to Enthalpy 0.327801 Eh
Thermal correction to Gibbs Free Energy 0.262416 Eh
Sum of electronic and zero-point Energies -749.724371 Eh
Sum of electronic and thermal Energies -749.707388 Eh
Sum of electronic and thermal Enthalpies -749.706444 Eh
Sum of electronic and thermal Free Energies -749.771829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4787 -0.2896 -1.9791 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9025 -110.0485 -99.5960 -5.9399 -1.5383 -10.0923

Report data Creative Commons License
This HTML file Creative Commons License