GENERAL INFO

Title: 000065410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3
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: -975.799469710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2977 1.8604 3.4713 5.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9985 -133.4020 -140.7083 -21.4687 -7.4613 2.2582

JOB |

Energies

Energy Value Units
SCF Done: -975.799403416 Eh
Zero-point correction 0.369261 Eh
Thermal correction to Energy 0.390409 Eh
Thermal correction to Enthalpy 0.391353 Eh
Thermal correction to Gibbs Free Energy 0.319231 Eh
Sum of electronic and zero-point Energies -975.430142 Eh
Sum of electronic and thermal Energies -975.408994 Eh
Sum of electronic and thermal Enthalpies -975.408050 Eh
Sum of electronic and thermal Free Energies -975.480172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9778 3.1055 3.5814 5.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9288 -148.5715 -141.2654 -5.0316 -8.1812 -2.2977

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