GENERAL INFO

Title: 000259165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O2
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: -1340.71156488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 3.4541 0.9603 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0995 -176.9649 -183.2839 -6.0043 1.3198 2.4111

JOB |

Energies

Energy Value Units
SCF Done: -1340.71151879 Eh
Zero-point correction 0.469715 Eh
Thermal correction to Energy 0.495912 Eh
Thermal correction to Enthalpy 0.496857 Eh
Thermal correction to Gibbs Free Energy 0.409714 Eh
Sum of electronic and zero-point Energies -1340.241804 Eh
Sum of electronic and thermal Energies -1340.215606 Eh
Sum of electronic and thermal Enthalpies -1340.214662 Eh
Sum of electronic and thermal Free Energies -1340.301805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 3.6619 -1.1396 3.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9699 -174.9317 -182.8349 3.4142 1.4963 -2.1350

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