GENERAL INFO

Title: 000132773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1136.59426219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2430 0.8210 1.9250 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2093 -164.1881 -156.6063 2.5705 13.0707 -8.4643

JOB |

Energies

Energy Value Units
SCF Done: -1136.59419960 Eh
Zero-point correction 0.480306 Eh
Thermal correction to Energy 0.504913 Eh
Thermal correction to Enthalpy 0.505858 Eh
Thermal correction to Gibbs Free Energy 0.423066 Eh
Sum of electronic and zero-point Energies -1136.113894 Eh
Sum of electronic and thermal Energies -1136.089286 Eh
Sum of electronic and thermal Enthalpies -1136.088342 Eh
Sum of electronic and thermal Free Energies -1136.171134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2020 -0.5848 -2.0136 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4770 -162.1662 -159.5069 -0.6695 -13.2606 -9.0439

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