GENERAL INFO

Title: 000119409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 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: -790.288002378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7217 -0.1436 0.3800 0.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4738 -113.7146 -120.5143 -0.8722 -9.6420 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -790.287953225 Eh
Zero-point correction 0.349058 Eh
Thermal correction to Energy 0.366017 Eh
Thermal correction to Enthalpy 0.366961 Eh
Thermal correction to Gibbs Free Energy 0.304945 Eh
Sum of electronic and zero-point Energies -789.938895 Eh
Sum of electronic and thermal Energies -789.921936 Eh
Sum of electronic and thermal Enthalpies -789.920992 Eh
Sum of electronic and thermal Free Energies -789.983008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 0.2397 -0.3637 0.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0838 -113.8001 -120.9993 0.1276 9.9247 4.0591

Report data Creative Commons License
This HTML file Creative Commons License