GENERAL INFO

Title: 000248219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2
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: -845.525633813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 -0.1435 -0.6604 1.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7873 -103.8182 -121.8474 1.0215 -0.4217 -0.7308

JOB |

Energies

Energy Value Units
SCF Done: -845.525609753 Eh
Zero-point correction 0.360300 Eh
Thermal correction to Energy 0.380136 Eh
Thermal correction to Enthalpy 0.381081 Eh
Thermal correction to Gibbs Free Energy 0.308459 Eh
Sum of electronic and zero-point Energies -845.165310 Eh
Sum of electronic and thermal Energies -845.145473 Eh
Sum of electronic and thermal Enthalpies -845.144529 Eh
Sum of electronic and thermal Free Energies -845.217151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3888 1.0900 0.5750 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6232 -132.9741 -121.9126 -7.2158 1.0613 0.4730

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