GENERAL INFO

Title: 000259802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N3
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: -1091.12820673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 1.4602 1.9367 3.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5360 -143.2661 -157.1807 0.8673 14.3668 -7.4535

JOB |

Energies

Energy Value Units
SCF Done: -1091.12820353 Eh
Zero-point correction 0.409978 Eh
Thermal correction to Energy 0.432396 Eh
Thermal correction to Enthalpy 0.433340 Eh
Thermal correction to Gibbs Free Energy 0.355065 Eh
Sum of electronic and zero-point Energies -1090.718225 Eh
Sum of electronic and thermal Energies -1090.695808 Eh
Sum of electronic and thermal Enthalpies -1090.694864 Eh
Sum of electronic and thermal Free Energies -1090.773138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4916 -1.9241 2.2007 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1825 -151.2808 -160.9082 6.3131 1.2388 -13.9380

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