GENERAL INFO

Title: 000178282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1075.34763701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 2.2183 -1.3212 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6778 -160.4152 -143.6513 11.2344 -0.7800 2.8845

JOB |

Energies

Energy Value Units
SCF Done: -1075.34762377 Eh
Zero-point correction 0.432868 Eh
Thermal correction to Energy 0.456846 Eh
Thermal correction to Enthalpy 0.457790 Eh
Thermal correction to Gibbs Free Energy 0.378585 Eh
Sum of electronic and zero-point Energies -1074.914756 Eh
Sum of electronic and thermal Energies -1074.890778 Eh
Sum of electronic and thermal Enthalpies -1074.889833 Eh
Sum of electronic and thermal Free Energies -1074.969039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6526 2.2660 -1.3033 3.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1754 -160.9966 -143.6843 11.3206 -1.0411 2.9190

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