GENERAL INFO

Title: 000260017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159893
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: -1262.24297550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.9543 -0.0019 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0153 -168.1535 -176.1402 -0.0032 -4.5633 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1262.24296282 Eh
Zero-point correction 0.410981 Eh
Thermal correction to Energy 0.435655 Eh
Thermal correction to Enthalpy 0.436599 Eh
Thermal correction to Gibbs Free Energy 0.352471 Eh
Sum of electronic and zero-point Energies -1261.831982 Eh
Sum of electronic and thermal Energies -1261.807308 Eh
Sum of electronic and thermal Enthalpies -1261.806364 Eh
Sum of electronic and thermal Free Energies -1261.890492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -6.9543 -0.0018 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9541 -168.1057 -176.2016 -0.0036 -4.3902 -0.0023

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