GENERAL INFO

Title: 000082730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52151
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: -829.517363055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 0.4263 -1.4248 1.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4344 -116.7080 -127.2860 -0.4969 0.6700 -1.3655

JOB |

Energies

Energy Value Units
SCF Done: -829.517336575 Eh
Zero-point correction 0.373047 Eh
Thermal correction to Energy 0.392718 Eh
Thermal correction to Enthalpy 0.393662 Eh
Thermal correction to Gibbs Free Energy 0.325184 Eh
Sum of electronic and zero-point Energies -829.144290 Eh
Sum of electronic and thermal Energies -829.124619 Eh
Sum of electronic and thermal Enthalpies -829.123675 Eh
Sum of electronic and thermal Free Energies -829.192152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 0.3405 1.4444 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5584 -116.8469 -127.0525 0.3137 -0.3921 2.0737

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