GENERAL INFO

Title: 000240948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2
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: -844.345883635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2500 0.5628 -2.4369 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0288 -120.6046 -109.4011 -0.2315 1.2151 -8.2307

JOB |

Energies

Energy Value Units
SCF Done: -844.345907966 Eh
Zero-point correction 0.340027 Eh
Thermal correction to Energy 0.358436 Eh
Thermal correction to Enthalpy 0.359381 Eh
Thermal correction to Gibbs Free Energy 0.289479 Eh
Sum of electronic and zero-point Energies -844.005881 Eh
Sum of electronic and thermal Energies -843.987472 Eh
Sum of electronic and thermal Enthalpies -843.986527 Eh
Sum of electronic and thermal Free Energies -844.056429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 0.5359 -2.4538 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6909 -121.2249 -109.2567 0.9927 -2.2884 -7.7209

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