GENERAL INFO

Title: 000288933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3
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: -1092.29476567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5478 3.1820 -0.6345 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0734 -147.4532 -155.9216 2.3094 0.0942 -4.1780

JOB |

Energies

Energy Value Units
SCF Done: -1092.29474123 Eh
Zero-point correction 0.428159 Eh
Thermal correction to Energy 0.452663 Eh
Thermal correction to Enthalpy 0.453607 Eh
Thermal correction to Gibbs Free Energy 0.370281 Eh
Sum of electronic and zero-point Energies -1091.866582 Eh
Sum of electronic and thermal Energies -1091.842078 Eh
Sum of electronic and thermal Enthalpies -1091.841134 Eh
Sum of electronic and thermal Free Energies -1091.924460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 3.1958 -0.6118 3.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1011 -147.8583 -156.0888 2.7279 0.2238 -3.6897

Report data Creative Commons License
This HTML file Creative Commons License