GENERAL INFO

Title: 000267124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N
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: -829.550245855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9705 0.2522 -0.5097 3.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3791 -118.8576 -123.5434 3.5201 -6.9485 -2.1356

JOB |

Energies

Energy Value Units
SCF Done: -829.550215097 Eh
Zero-point correction 0.371252 Eh
Thermal correction to Energy 0.391041 Eh
Thermal correction to Enthalpy 0.391985 Eh
Thermal correction to Gibbs Free Energy 0.322897 Eh
Sum of electronic and zero-point Energies -829.178963 Eh
Sum of electronic and thermal Energies -829.159174 Eh
Sum of electronic and thermal Enthalpies -829.158230 Eh
Sum of electronic and thermal Free Energies -829.227318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9924 -0.2174 -0.3751 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0846 -119.1269 -123.9299 3.1687 6.3500 2.2152

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