GENERAL INFO

Title: 000050467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1
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: -904.444213087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 0.3514 -0.8743 0.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7396 -123.6736 -126.4339 7.1925 4.6126 -3.1789

JOB |

Energies

Energy Value Units
SCF Done: -904.444242721 Eh
Zero-point correction 0.364729 Eh
Thermal correction to Energy 0.383548 Eh
Thermal correction to Enthalpy 0.384492 Eh
Thermal correction to Gibbs Free Energy 0.315783 Eh
Sum of electronic and zero-point Energies -904.079513 Eh
Sum of electronic and thermal Energies -904.060695 Eh
Sum of electronic and thermal Enthalpies -904.059750 Eh
Sum of electronic and thermal Free Energies -904.128459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1916 -0.3805 -0.8426 0.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3627 -121.7289 -127.8172 4.9295 -6.0994 2.7548

Report data Creative Commons License
This HTML file Creative Commons License