GENERAL INFO

Title: 000139844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 3
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: -1339.77928262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6350 -0.8762 -1.9132 6.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1846 -187.0490 -172.5027 -31.8939 -3.0407 10.4552

JOB |

Energies

Energy Value Units
SCF Done: -1339.77930243 Eh
Zero-point correction 0.456124 Eh
Thermal correction to Energy 0.485747 Eh
Thermal correction to Enthalpy 0.486692 Eh
Thermal correction to Gibbs Free Energy 0.393126 Eh
Sum of electronic and zero-point Energies -1339.323179 Eh
Sum of electronic and thermal Energies -1339.293555 Eh
Sum of electronic and thermal Enthalpies -1339.292611 Eh
Sum of electronic and thermal Free Energies -1339.386177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7911 0.8239 -1.2879 6.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5788 -180.1616 -176.2029 -32.9842 -1.7069 -14.3275

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