GENERAL INFO

Title: 000147988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: -981.736487741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3688 -0.2174 1.1632 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3810 -140.0515 -137.9170 -7.1112 4.5123 5.7491

JOB |

Energies

Energy Value Units
SCF Done: -981.736683072 Eh
Zero-point correction 0.395325 Eh
Thermal correction to Energy 0.417287 Eh
Thermal correction to Enthalpy 0.418231 Eh
Thermal correction to Gibbs Free Energy 0.342642 Eh
Sum of electronic and zero-point Energies -981.341358 Eh
Sum of electronic and thermal Energies -981.319396 Eh
Sum of electronic and thermal Enthalpies -981.318452 Eh
Sum of electronic and thermal Free Energies -981.394042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -0.4201 -1.0987 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8829 -135.4354 -144.0665 3.9503 -6.4959 4.7817

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