GENERAL INFO

Title: 000263153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N
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: -982.922360098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0075 -0.3702 0.4403 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4060 -140.4595 -139.6071 3.1964 -1.0067 0.9551

JOB |

Energies

Energy Value Units
SCF Done: -982.922295112 Eh
Zero-point correction 0.416367 Eh
Thermal correction to Energy 0.439709 Eh
Thermal correction to Enthalpy 0.440653 Eh
Thermal correction to Gibbs Free Energy 0.362357 Eh
Sum of electronic and zero-point Energies -982.505928 Eh
Sum of electronic and thermal Energies -982.482586 Eh
Sum of electronic and thermal Enthalpies -982.481642 Eh
Sum of electronic and thermal Free Energies -982.559938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 0.3638 0.3784 1.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9791 -139.4345 -140.9658 -0.8555 -3.3004 -1.0025

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