GENERAL INFO

Title: 000046720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.545149930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5053 -0.3362 -0.6811 8.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3385 -80.5151 -89.0851 -1.7786 3.2510 -9.2980

JOB |

Energies

Energy Value Units
SCF Done: -766.545121074 Eh
Zero-point correction 0.312252 Eh
Thermal correction to Energy 0.328042 Eh
Thermal correction to Enthalpy 0.328986 Eh
Thermal correction to Gibbs Free Energy 0.265890 Eh
Sum of electronic and zero-point Energies -766.232869 Eh
Sum of electronic and thermal Energies -766.217079 Eh
Sum of electronic and thermal Enthalpies -766.216135 Eh
Sum of electronic and thermal Free Energies -766.279231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7969 0.1330 0.5032 7.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
72.1955 -75.3243 -94.3676 0.9633 2.3380 3.7311

Report data Creative Commons License
This HTML file Creative Commons License