GENERAL INFO

Title: 000043661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2
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: -844.305892649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4287 0.5639 1.0562 1.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5361 -112.3046 -114.2327 -1.5220 -4.4277 -0.2901

JOB |

Energies

Energy Value Units
SCF Done: -844.305852748 Eh
Zero-point correction 0.339695 Eh
Thermal correction to Energy 0.357741 Eh
Thermal correction to Enthalpy 0.358685 Eh
Thermal correction to Gibbs Free Energy 0.292749 Eh
Sum of electronic and zero-point Energies -843.966158 Eh
Sum of electronic and thermal Energies -843.948112 Eh
Sum of electronic and thermal Enthalpies -843.947168 Eh
Sum of electronic and thermal Free Energies -844.013104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 -0.8998 -1.1224 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4982 -112.1417 -113.9769 -0.6903 3.9584 0.8566

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