GENERAL INFO

Title: 000294609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2O2
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: -1262.28886207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8129 0.4342 3.1787 6.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0696 -164.9180 -167.6165 7.8005 -6.2345 -13.1519

JOB |

Energies

Energy Value Units
SCF Done: -1262.28877811 Eh
Zero-point correction 0.412373 Eh
Thermal correction to Energy 0.437553 Eh
Thermal correction to Enthalpy 0.438497 Eh
Thermal correction to Gibbs Free Energy 0.354118 Eh
Sum of electronic and zero-point Energies -1261.876405 Eh
Sum of electronic and thermal Energies -1261.851226 Eh
Sum of electronic and thermal Enthalpies -1261.850281 Eh
Sum of electronic and thermal Free Energies -1261.934661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8297 -0.1795 -3.1737 6.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3617 -159.4933 -172.8383 -8.7136 -4.3301 11.4923

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