GENERAL INFO

Title: 000253631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155773
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: -1244.60048197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4984 -2.9975 1.3976 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2042 -158.9031 -164.8666 -3.7756 8.1879 12.8315

JOB |

Energies

Energy Value Units
SCF Done: -1244.60042708 Eh
Zero-point correction 0.453407 Eh
Thermal correction to Energy 0.479486 Eh
Thermal correction to Enthalpy 0.480430 Eh
Thermal correction to Gibbs Free Energy 0.395950 Eh
Sum of electronic and zero-point Energies -1244.147020 Eh
Sum of electronic and thermal Energies -1244.120941 Eh
Sum of electronic and thermal Enthalpies -1244.119997 Eh
Sum of electronic and thermal Free Energies -1244.204477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0346 -3.2921 -1.1301 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1193 -160.3563 -162.6441 1.4854 9.6220 -11.9511

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