GENERAL INFO

Title: 000063067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1286.76049908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3398 3.0660 -3.2110 5.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0756 -177.6735 -173.6945 -25.5463 7.7594 3.6668

JOB |

Energies

Energy Value Units
SCF Done: -1286.76046480 Eh
Zero-point correction 0.484558 Eh
Thermal correction to Energy 0.513405 Eh
Thermal correction to Enthalpy 0.514349 Eh
Thermal correction to Gibbs Free Energy 0.422206 Eh
Sum of electronic and zero-point Energies -1286.275907 Eh
Sum of electronic and thermal Energies -1286.247060 Eh
Sum of electronic and thermal Enthalpies -1286.246115 Eh
Sum of electronic and thermal Free Energies -1286.338258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1132 3.2139 3.2236 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9107 -173.8527 -173.5609 27.4016 7.7030 -3.4399

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