GENERAL INFO

Title: 000114404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -791.466727531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7600 0.5329 -0.2059 0.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4468 -125.2119 -111.8805 0.0360 0.9080 2.1018

JOB |

Energies

Energy Value Units
SCF Done: -791.466713808 Eh
Zero-point correction 0.368146 Eh
Thermal correction to Energy 0.387019 Eh
Thermal correction to Enthalpy 0.387963 Eh
Thermal correction to Gibbs Free Energy 0.320521 Eh
Sum of electronic and zero-point Energies -791.098568 Eh
Sum of electronic and thermal Energies -791.079695 Eh
Sum of electronic and thermal Enthalpies -791.078750 Eh
Sum of electronic and thermal Free Energies -791.146193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6762 0.6297 0.2247 0.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8944 -124.9374 -111.7754 1.8006 1.1048 -1.7757

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