GENERAL INFO

Title: 000227820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142876
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: -1089.95112375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0802 1.1860 -1.0870 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2003 -138.1577 -160.8364 1.2722 -6.8492 -7.0320

JOB |

Energies

Energy Value Units
SCF Done: -1089.95110728 Eh
Zero-point correction 0.386599 Eh
Thermal correction to Energy 0.409158 Eh
Thermal correction to Enthalpy 0.410103 Eh
Thermal correction to Gibbs Free Energy 0.331855 Eh
Sum of electronic and zero-point Energies -1089.564508 Eh
Sum of electronic and thermal Energies -1089.541949 Eh
Sum of electronic and thermal Enthalpies -1089.541005 Eh
Sum of electronic and thermal Free Energies -1089.619253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -1.2246 -1.0328 1.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9950 -137.7181 -161.4282 1.5405 6.5840 6.3574

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