GENERAL INFO

Title: 000274602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N3
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: -1091.10801039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2568 -0.8729 0.0067 7.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9844 -140.7334 -167.8782 -0.9472 0.8470 -4.1649

JOB |

Energies

Energy Value Units
SCF Done: -1091.10804813 Eh
Zero-point correction 0.406503 Eh
Thermal correction to Energy 0.430244 Eh
Thermal correction to Enthalpy 0.431188 Eh
Thermal correction to Gibbs Free Energy 0.350670 Eh
Sum of electronic and zero-point Energies -1090.701545 Eh
Sum of electronic and thermal Energies -1090.677804 Eh
Sum of electronic and thermal Enthalpies -1090.676860 Eh
Sum of electronic and thermal Free Energies -1090.757378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2296 1.0756 0.0115 7.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3860 -140.4680 -168.3286 -0.5479 -0.1490 2.2747

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