GENERAL INFO

Title: 000269357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.87648078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7529 -0.0003 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9269 -149.4135 -156.6209 0.0043 -32.7193 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1108.87648472 Eh
Zero-point correction 0.366864 Eh
Thermal correction to Energy 0.388776 Eh
Thermal correction to Enthalpy 0.389720 Eh
Thermal correction to Gibbs Free Energy 0.311029 Eh
Sum of electronic and zero-point Energies -1108.509621 Eh
Sum of electronic and thermal Energies -1108.487709 Eh
Sum of electronic and thermal Enthalpies -1108.486765 Eh
Sum of electronic and thermal Free Energies -1108.565456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7529 -0.0001 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2531 -149.5104 -160.2939 0.0005 31.0258 0.0001

Report data Creative Commons License
This HTML file Creative Commons License