GENERAL INFO

Title: 000128350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66186
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: -1075.35806965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4350 0.5638 -2.8812 4.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2257 -146.0636 -162.2106 -10.2173 11.0063 -1.5255

JOB |

Energies

Energy Value Units
SCF Done: -1075.35799357 Eh
Zero-point correction 0.433155 Eh
Thermal correction to Energy 0.457130 Eh
Thermal correction to Enthalpy 0.458074 Eh
Thermal correction to Gibbs Free Energy 0.377444 Eh
Sum of electronic and zero-point Energies -1074.924839 Eh
Sum of electronic and thermal Energies -1074.900864 Eh
Sum of electronic and thermal Enthalpies -1074.899920 Eh
Sum of electronic and thermal Free Energies -1074.980549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3926 1.3196 2.6775 4.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1182 -145.8751 -162.2370 12.8682 7.4765 -2.3545

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