GENERAL INFO

Title: 000018533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.475999482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2170 -5.4353 1.0896 6.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9966 -86.2875 -102.9625 9.0038 -0.4320 -2.1817

JOB |

Energies

Energy Value Units
SCF Done: -789.475938638 Eh
Zero-point correction 0.338139 Eh
Thermal correction to Energy 0.354957 Eh
Thermal correction to Enthalpy 0.355901 Eh
Thermal correction to Gibbs Free Energy 0.294518 Eh
Sum of electronic and zero-point Energies -789.137800 Eh
Sum of electronic and thermal Energies -789.120981 Eh
Sum of electronic and thermal Enthalpies -789.120037 Eh
Sum of electronic and thermal Free Energies -789.181421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3738 -4.8583 -0.9854 5.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1781 -88.0874 -103.0495 -7.9160 -0.7177 1.8039

Report data Creative Commons License
This HTML file Creative Commons License