GENERAL INFO

Title: 000210006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.80480277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 -2.0346 0.2162 4.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3267 -124.8733 -173.5922 7.2176 10.6230 2.4968

JOB |

Energies

Energy Value Units
SCF Done: -1242.80481046 Eh
Zero-point correction 0.437156 Eh
Thermal correction to Energy 0.462580 Eh
Thermal correction to Enthalpy 0.463524 Eh
Thermal correction to Gibbs Free Energy 0.380551 Eh
Sum of electronic and zero-point Energies -1242.367654 Eh
Sum of electronic and thermal Energies -1242.342231 Eh
Sum of electronic and thermal Enthalpies -1242.341287 Eh
Sum of electronic and thermal Free Energies -1242.424259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5059 -1.6992 0.1304 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5540 -124.7312 -173.9294 9.2399 8.3739 2.3794

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