GENERAL INFO

Title: 000202718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -829.505233713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 0.7609 0.1502 0.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6460 -120.6561 -122.2342 -1.9850 -1.1402 3.9350

JOB |

Energies

Energy Value Units
SCF Done: -829.505233221 Eh
Zero-point correction 0.374817 Eh
Thermal correction to Energy 0.393436 Eh
Thermal correction to Enthalpy 0.394380 Eh
Thermal correction to Gibbs Free Energy 0.326024 Eh
Sum of electronic and zero-point Energies -829.130416 Eh
Sum of electronic and thermal Energies -829.111797 Eh
Sum of electronic and thermal Enthalpies -829.110853 Eh
Sum of electronic and thermal Free Energies -829.179209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 0.8154 -0.0102 0.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2185 -118.6875 -123.7348 -2.3014 -0.2909 3.3172

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