GENERAL INFO

Title: 000297052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189277
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: -921.656754153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 -0.1166 2.0230 2.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9434 -130.3578 -121.5556 -0.0950 -1.5442 2.2395

JOB |

Energies

Energy Value Units
SCF Done: -921.656728427 Eh
Zero-point correction 0.374340 Eh
Thermal correction to Energy 0.394839 Eh
Thermal correction to Enthalpy 0.395783 Eh
Thermal correction to Gibbs Free Energy 0.322569 Eh
Sum of electronic and zero-point Energies -921.282388 Eh
Sum of electronic and thermal Energies -921.261890 Eh
Sum of electronic and thermal Enthalpies -921.260946 Eh
Sum of electronic and thermal Free Energies -921.334160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 0.2314 2.0113 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8725 -129.0294 -123.1995 -0.6578 -1.6419 3.8101

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