GENERAL INFO

Title: 000196604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -880.219063726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 1.5679 3.6878 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4991 -118.7841 -118.0286 -7.5041 -0.3933 8.4916

JOB |

Energies

Energy Value Units
SCF Done: -880.219009184 Eh
Zero-point correction 0.315396 Eh
Thermal correction to Energy 0.333776 Eh
Thermal correction to Enthalpy 0.334720 Eh
Thermal correction to Gibbs Free Energy 0.267119 Eh
Sum of electronic and zero-point Energies -879.903613 Eh
Sum of electronic and thermal Energies -879.885233 Eh
Sum of electronic and thermal Enthalpies -879.884289 Eh
Sum of electronic and thermal Free Energies -879.951890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 -0.9278 -3.8925 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2671 -121.5983 -115.8685 8.0626 1.8619 6.8842

Report data Creative Commons License
This HTML file Creative Commons License