GENERAL INFO

Title: 000218364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3
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: -1054.26402841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3717 -0.4303 -0.1002 1.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5743 -132.8846 -157.2340 3.1014 0.3409 5.1123

JOB |

Energies

Energy Value Units
SCF Done: -1054.26403308 Eh
Zero-point correction 0.426217 Eh
Thermal correction to Energy 0.448560 Eh
Thermal correction to Enthalpy 0.449504 Eh
Thermal correction to Gibbs Free Energy 0.373197 Eh
Sum of electronic and zero-point Energies -1053.837816 Eh
Sum of electronic and thermal Energies -1053.815473 Eh
Sum of electronic and thermal Enthalpies -1053.814529 Eh
Sum of electronic and thermal Free Energies -1053.890836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3696 -0.4430 -0.0744 1.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6924 -132.2520 -157.8453 2.8808 0.0142 3.3081

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