GENERAL INFO

Title: 000037355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25553
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: -829.501081269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0500 0.5175 0.6243 1.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3333 -116.4067 -124.5175 -2.8507 2.4752 -3.0754

JOB |

Energies

Energy Value Units
SCF Done: -829.501037966 Eh
Zero-point correction 0.373224 Eh
Thermal correction to Energy 0.392572 Eh
Thermal correction to Enthalpy 0.393516 Eh
Thermal correction to Gibbs Free Energy 0.325144 Eh
Sum of electronic and zero-point Energies -829.127814 Eh
Sum of electronic and thermal Energies -829.108466 Eh
Sum of electronic and thermal Enthalpies -829.107522 Eh
Sum of electronic and thermal Free Energies -829.175894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7706 -0.8718 -0.6376 1.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2468 -119.4002 -124.4538 4.3585 -3.5581 -1.9572

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