GENERAL INFO

Title: 000036686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.79965661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 0.8405 -1.5819 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8155 -168.1998 -161.6552 11.9859 -2.7515 8.3366

JOB |

Energies

Energy Value Units
SCF Done: -1170.79962950 Eh
Zero-point correction 0.487770 Eh
Thermal correction to Energy 0.511989 Eh
Thermal correction to Enthalpy 0.512933 Eh
Thermal correction to Gibbs Free Energy 0.431800 Eh
Sum of electronic and zero-point Energies -1170.311860 Eh
Sum of electronic and thermal Energies -1170.287640 Eh
Sum of electronic and thermal Enthalpies -1170.286696 Eh
Sum of electronic and thermal Free Energies -1170.367830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0927 -0.7581 1.6160 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5975 -166.9937 -162.2548 -11.6211 3.5920 8.5473

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