GENERAL INFO

Title: 000274820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21N3O5
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: -1579.93196056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -5.3525 2.3695 5.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2374 -192.2375 -187.6509 5.5136 13.6838 -6.3103

JOB |

Energies

Energy Value Units
SCF Done: -1579.93193269 Eh
Zero-point correction 0.425308 Eh
Thermal correction to Energy 0.454562 Eh
Thermal correction to Enthalpy 0.455506 Eh
Thermal correction to Gibbs Free Energy 0.360568 Eh
Sum of electronic and zero-point Energies -1579.506625 Eh
Sum of electronic and thermal Energies -1579.477371 Eh
Sum of electronic and thermal Enthalpies -1579.476427 Eh
Sum of electronic and thermal Free Energies -1579.571364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 5.6316 -1.6417 5.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7686 -189.4781 -189.6399 -4.4147 -14.8164 -5.3430

Report data Creative Commons License
This HTML file Creative Commons License