GENERAL INFO

Title: 000083503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -919.546593167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3274 1.8478 0.5323 7.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2079 -124.4893 -132.6940 -6.7047 -0.8119 5.9078

JOB |

Energies

Energy Value Units
SCF Done: -919.546593599 Eh
Zero-point correction 0.344152 Eh
Thermal correction to Energy 0.364288 Eh
Thermal correction to Enthalpy 0.365232 Eh
Thermal correction to Gibbs Free Energy 0.294965 Eh
Sum of electronic and zero-point Energies -919.202442 Eh
Sum of electronic and thermal Energies -919.182306 Eh
Sum of electronic and thermal Enthalpies -919.181361 Eh
Sum of electronic and thermal Free Energies -919.251628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3319 -1.9031 0.0747 7.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5439 -122.2630 -134.6856 -6.6159 -0.0637 -3.8931

Report data Creative Commons License
This HTML file Creative Commons License