GENERAL INFO

Title: 000116039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108793
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: -674.925816835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8342 0.3759 -0.0124 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2163 -98.4378 -101.4197 -2.6048 0.0773 0.1983

JOB |

Energies

Energy Value Units
SCF Done: -674.925825303 Eh
Zero-point correction 0.304909 Eh
Thermal correction to Energy 0.321797 Eh
Thermal correction to Enthalpy 0.322741 Eh
Thermal correction to Gibbs Free Energy 0.255977 Eh
Sum of electronic and zero-point Energies -674.620916 Eh
Sum of electronic and thermal Energies -674.604028 Eh
Sum of electronic and thermal Enthalpies -674.603084 Eh
Sum of electronic and thermal Free Energies -674.669849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8366 0.3632 -0.0329 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9672 -98.4482 -101.4333 -2.6626 0.2334 0.0252

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