GENERAL INFO

Title: 000071500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1091.55824545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1702 -0.6137 -0.1957 7.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
32.6486 -154.3086 -128.7663 -1.0463 -4.3234 -8.4072

JOB |

Energies

Energy Value Units
SCF Done: -1091.55822288 Eh
Zero-point correction 0.419061 Eh
Thermal correction to Energy 0.443129 Eh
Thermal correction to Enthalpy 0.444073 Eh
Thermal correction to Gibbs Free Energy 0.363921 Eh
Sum of electronic and zero-point Energies -1091.139161 Eh
Sum of electronic and thermal Energies -1091.115094 Eh
Sum of electronic and thermal Enthalpies -1091.114150 Eh
Sum of electronic and thermal Free Energies -1091.194302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1637 -0.1362 0.1896 7.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
32.7052 -126.5205 -156.7058 -1.1000 1.6318 2.3757

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