GENERAL INFO

Title: 000238563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N
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: -903.287610318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 2.3848 0.5004 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0121 -118.9648 -128.4154 0.1797 -4.9920 2.5725

JOB |

Energies

Energy Value Units
SCF Done: -903.287607846 Eh
Zero-point correction 0.341925 Eh
Thermal correction to Energy 0.360993 Eh
Thermal correction to Enthalpy 0.361937 Eh
Thermal correction to Gibbs Free Energy 0.292726 Eh
Sum of electronic and zero-point Energies -902.945683 Eh
Sum of electronic and thermal Energies -902.926615 Eh
Sum of electronic and thermal Enthalpies -902.925670 Eh
Sum of electronic and thermal Free Energies -902.994882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 -0.1154 -0.3963 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6944 -129.4897 -130.3030 5.5738 -5.8316 3.5199

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