GENERAL INFO

Title: 000254324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25N3
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: -1244.61101760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0400 -0.0990 0.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8092 -179.5926 -176.3977 0.1713 0.0307 0.2132

JOB |

Energies

Energy Value Units
SCF Done: -1244.61101922 Eh
Zero-point correction 0.453595 Eh
Thermal correction to Energy 0.480522 Eh
Thermal correction to Enthalpy 0.481466 Eh
Thermal correction to Gibbs Free Energy 0.394462 Eh
Sum of electronic and zero-point Energies -1244.157424 Eh
Sum of electronic and thermal Energies -1244.130497 Eh
Sum of electronic and thermal Enthalpies -1244.129553 Eh
Sum of electronic and thermal Free Energies -1244.216557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 0.0129 0.0985 0.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3423 -179.0654 -176.4112 -0.4004 0.1357 0.1604

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