GENERAL INFO

Title: 000224734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2
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: -921.684300917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3535 -1.3936 0.0175 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2986 -119.2996 -145.4090 -3.0511 0.0427 -0.4237

JOB |

Energies

Energy Value Units
SCF Done: -921.684297416 Eh
Zero-point correction 0.370847 Eh
Thermal correction to Energy 0.392818 Eh
Thermal correction to Enthalpy 0.393762 Eh
Thermal correction to Gibbs Free Energy 0.318488 Eh
Sum of electronic and zero-point Energies -921.313451 Eh
Sum of electronic and thermal Energies -921.291479 Eh
Sum of electronic and thermal Enthalpies -921.290535 Eh
Sum of electronic and thermal Free Energies -921.365810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3479 1.4071 0.0076 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9238 -119.4066 -145.4160 3.1027 0.0033 -0.0021

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