GENERAL INFO

Title: 000266704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19IN2O
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: -892.325724052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7998 3.4905 1.4605 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2610 -136.0029 -147.5472 10.7049 12.2562 -2.9234

JOB |

Energies

Energy Value Units
SCF Done: -892.325555450 Eh
Zero-point correction 0.329794 Eh
Thermal correction to Energy 0.349391 Eh
Thermal correction to Enthalpy 0.350335 Eh
Thermal correction to Gibbs Free Energy 0.278488 Eh
Sum of electronic and zero-point Energies -891.995762 Eh
Sum of electronic and thermal Energies -891.976165 Eh
Sum of electronic and thermal Enthalpies -891.975220 Eh
Sum of electronic and thermal Free Energies -892.047067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -2.8837 -2.3995 4.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9864 -145.9482 -136.2904 19.5572 10.7278 1.7826

Report data Creative Commons License
This HTML file Creative Commons License