GENERAL INFO

Title: 000158836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 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: -984.136961691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8772 1.1013 -1.2957 1.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4194 -142.0731 -143.9285 3.6889 3.4590 -3.9680

JOB |

Energies

Energy Value Units
SCF Done: -984.136884945 Eh
Zero-point correction 0.441186 Eh
Thermal correction to Energy 0.464567 Eh
Thermal correction to Enthalpy 0.465511 Eh
Thermal correction to Gibbs Free Energy 0.381303 Eh
Sum of electronic and zero-point Energies -983.695699 Eh
Sum of electronic and thermal Energies -983.672318 Eh
Sum of electronic and thermal Enthalpies -983.671374 Eh
Sum of electronic and thermal Free Energies -983.755582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0432 -1.5055 0.5557 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2191 -139.1931 -147.4168 -1.3338 -4.6254 -0.9760

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