GENERAL INFO

Title: 000029074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.56700089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1112 3.4961 0.7252 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4672 -150.9580 -152.9388 -34.3251 -2.8434 5.3238

JOB |

Energies

Energy Value Units
SCF Done: -1107.56694009 Eh
Zero-point correction 0.342470 Eh
Thermal correction to Energy 0.364473 Eh
Thermal correction to Enthalpy 0.365418 Eh
Thermal correction to Gibbs Free Energy 0.289841 Eh
Sum of electronic and zero-point Energies -1107.224470 Eh
Sum of electronic and thermal Energies -1107.202467 Eh
Sum of electronic and thermal Enthalpies -1107.201523 Eh
Sum of electronic and thermal Free Energies -1107.277099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8842 4.2153 -0.0059 11.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5095 -153.1860 -154.5796 -33.0633 2.0580 5.6061

Report data Creative Commons License
This HTML file Creative Commons License