GENERAL INFO

Title: 000261340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N4
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: -1149.92391010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0408 1.3426 1.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1110 -153.6153 -170.4668 2.0750 0.0001 0.6140

JOB |

Energies

Energy Value Units
SCF Done: -1149.92392082 Eh
Zero-point correction 0.492153 Eh
Thermal correction to Energy 0.518152 Eh
Thermal correction to Enthalpy 0.519097 Eh
Thermal correction to Gibbs Free Energy 0.432016 Eh
Sum of electronic and zero-point Energies -1149.431768 Eh
Sum of electronic and thermal Energies -1149.405768 Eh
Sum of electronic and thermal Enthalpies -1149.404824 Eh
Sum of electronic and thermal Free Energies -1149.491905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -1.3432 0.0108 1.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1241 -170.3890 -153.5827 0.0316 1.9424 0.2291

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