GENERAL INFO

Title: 000233436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N
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: -904.440718970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6159 0.4772 0.0644 0.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6251 -122.4622 -126.5505 -3.6374 4.2279 -0.2524

JOB |

Energies

Energy Value Units
SCF Done: -904.440703030 Eh
Zero-point correction 0.363161 Eh
Thermal correction to Energy 0.382605 Eh
Thermal correction to Enthalpy 0.383549 Eh
Thermal correction to Gibbs Free Energy 0.315295 Eh
Sum of electronic and zero-point Energies -904.077542 Eh
Sum of electronic and thermal Energies -904.058098 Eh
Sum of electronic and thermal Enthalpies -904.057154 Eh
Sum of electronic and thermal Free Energies -904.125408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7261 -0.2867 0.0522 0.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1519 -125.4122 -127.1639 -6.2557 -5.2135 -1.0588

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