GENERAL INFO

Title: 000024391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.49164320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7467 1.3190 0.6734 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9077 -157.2499 -170.7148 3.5010 -0.4673 -5.0920

JOB |

Energies

Energy Value Units
SCF Done: -1189.49159176 Eh
Zero-point correction 0.453353 Eh
Thermal correction to Energy 0.477702 Eh
Thermal correction to Enthalpy 0.478646 Eh
Thermal correction to Gibbs Free Energy 0.395748 Eh
Sum of electronic and zero-point Energies -1189.038239 Eh
Sum of electronic and thermal Energies -1189.013890 Eh
Sum of electronic and thermal Enthalpies -1189.012946 Eh
Sum of electronic and thermal Free Energies -1189.095844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7716 -1.0647 0.9329 4.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0238 -155.6222 -172.1265 3.8188 -0.3840 2.3524

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