GENERAL INFO

Title: 000213619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3
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: -1017.39590698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7939 2.1144 -1.2103 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1742 -140.6589 -151.1015 9.5778 -3.2656 -5.2742

JOB |

Energies

Energy Value Units
SCF Done: -1017.39584001 Eh
Zero-point correction 0.443105 Eh
Thermal correction to Energy 0.465604 Eh
Thermal correction to Enthalpy 0.466548 Eh
Thermal correction to Gibbs Free Energy 0.387233 Eh
Sum of electronic and zero-point Energies -1016.952735 Eh
Sum of electronic and thermal Energies -1016.930236 Eh
Sum of electronic and thermal Enthalpies -1016.929292 Eh
Sum of electronic and thermal Free Energies -1017.008607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8013 -2.3957 0.4136 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9169 -138.8036 -153.3073 -10.1042 -0.0945 -0.5866

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