GENERAL INFO

Title: 000173279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1133.14852655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6009 5.7932 -0.9397 6.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2630 -145.7141 -166.9656 -36.3140 7.0660 -1.4633

JOB |

Energies

Energy Value Units
SCF Done: -1133.14849405 Eh
Zero-point correction 0.489240 Eh
Thermal correction to Energy 0.517705 Eh
Thermal correction to Enthalpy 0.518650 Eh
Thermal correction to Gibbs Free Energy 0.428144 Eh
Sum of electronic and zero-point Energies -1132.659254 Eh
Sum of electronic and thermal Energies -1132.630789 Eh
Sum of electronic and thermal Enthalpies -1132.629844 Eh
Sum of electronic and thermal Free Energies -1132.720350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5781 -5.7661 -0.6816 6.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9035 -149.2673 -166.9536 -32.5236 -5.5142 0.2947

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