GENERAL INFO

Title: 000246643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO2
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: -1206.96555368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4074 -3.4369 2.8682 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2374 -175.3240 -162.7650 -2.9818 0.9030 14.1934

JOB |

Energies

Energy Value Units
SCF Done: -1206.96562520 Eh
Zero-point correction 0.394038 Eh
Thermal correction to Energy 0.418861 Eh
Thermal correction to Enthalpy 0.419805 Eh
Thermal correction to Gibbs Free Energy 0.337413 Eh
Sum of electronic and zero-point Energies -1206.571587 Eh
Sum of electronic and thermal Energies -1206.546765 Eh
Sum of electronic and thermal Enthalpies -1206.545820 Eh
Sum of electronic and thermal Free Energies -1206.628212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0286 3.3268 3.2634 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5771 -173.2550 -165.6463 -0.6099 0.5809 -15.4199

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