GENERAL INFO

Title: 000213569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N5
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: -1126.82023061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 0.4716 -0.2209 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8036 -141.6146 -165.3023 3.2518 5.0916 6.3002

JOB |

Energies

Energy Value Units
SCF Done: -1126.82022766 Eh
Zero-point correction 0.451337 Eh
Thermal correction to Energy 0.477342 Eh
Thermal correction to Enthalpy 0.478286 Eh
Thermal correction to Gibbs Free Energy 0.389397 Eh
Sum of electronic and zero-point Energies -1126.368891 Eh
Sum of electronic and thermal Energies -1126.342885 Eh
Sum of electronic and thermal Enthalpies -1126.341941 Eh
Sum of electronic and thermal Free Energies -1126.430830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7535 0.2732 -0.2651 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9871 -140.2842 -166.0299 1.5975 4.4018 5.0408

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