GENERAL INFO

Title: 000031740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -790.252979037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3479 0.1995 0.7779 0.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4061 -110.4696 -117.6389 0.2203 -5.4909 -1.9759

JOB |

Energies

Energy Value Units
SCF Done: -790.252929129 Eh
Zero-point correction 0.345070 Eh
Thermal correction to Energy 0.363183 Eh
Thermal correction to Enthalpy 0.364127 Eh
Thermal correction to Gibbs Free Energy 0.296718 Eh
Sum of electronic and zero-point Energies -789.907859 Eh
Sum of electronic and thermal Energies -789.889746 Eh
Sum of electronic and thermal Enthalpies -789.888802 Eh
Sum of electronic and thermal Free Energies -789.956211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 -0.0245 -0.7753 0.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2369 -109.8179 -118.6010 -0.4978 4.6367 -2.1242

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