GENERAL INFO

Title: 000235233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N
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: -905.655186956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 0.7452 -0.4037 0.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4292 -124.5913 -137.2092 7.2371 -3.7104 -3.5350

JOB |

Energies

Energy Value Units
SCF Done: -905.655187632 Eh
Zero-point correction 0.383970 Eh
Thermal correction to Energy 0.405128 Eh
Thermal correction to Enthalpy 0.406072 Eh
Thermal correction to Gibbs Free Energy 0.332045 Eh
Sum of electronic and zero-point Energies -905.271217 Eh
Sum of electronic and thermal Energies -905.250060 Eh
Sum of electronic and thermal Enthalpies -905.249115 Eh
Sum of electronic and thermal Free Energies -905.323142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -0.7476 -0.3995 0.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3352 -124.5964 -137.3199 7.3585 3.6028 3.3762

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