GENERAL INFO

Title: 000297064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3
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: -1089.91611755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -4.1497 -4.7254 6.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2237 -167.8162 -152.2439 -0.0916 -0.0390 -8.2711

JOB |

Energies

Energy Value Units
SCF Done: -1089.91597788 Eh
Zero-point correction 0.385309 Eh
Thermal correction to Energy 0.406999 Eh
Thermal correction to Enthalpy 0.407943 Eh
Thermal correction to Gibbs Free Energy 0.330817 Eh
Sum of electronic and zero-point Energies -1089.530669 Eh
Sum of electronic and thermal Energies -1089.508979 Eh
Sum of electronic and thermal Enthalpies -1089.508035 Eh
Sum of electronic and thermal Free Energies -1089.585161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.0973 -1.5404 6.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2313 -170.5669 -149.4989 0.0040 -0.0070 4.3597

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