GENERAL INFO

Title: 000102554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -674.911049097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 0.7739 0.2841 0.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4295 -96.2421 -104.1897 2.7047 -3.0677 4.0161

JOB |

Energies

Energy Value Units
SCF Done: -674.910992803 Eh
Zero-point correction 0.305898 Eh
Thermal correction to Energy 0.321881 Eh
Thermal correction to Enthalpy 0.322825 Eh
Thermal correction to Gibbs Free Energy 0.259163 Eh
Sum of electronic and zero-point Energies -674.605095 Eh
Sum of electronic and thermal Energies -674.589112 Eh
Sum of electronic and thermal Enthalpies -674.588168 Eh
Sum of electronic and thermal Free Energies -674.651830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 0.8359 0.0104 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2815 -94.6812 -105.8751 1.5924 -3.6961 0.7899

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