GENERAL INFO

Title: 000256657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.456951096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 0.5975 -0.8264 1.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6488 -120.0295 -124.9992 1.9844 -8.8781 2.5093

JOB |

Energies

Energy Value Units
SCF Done: -993.456877306 Eh
Zero-point correction 0.326994 Eh
Thermal correction to Energy 0.346921 Eh
Thermal correction to Enthalpy 0.347865 Eh
Thermal correction to Gibbs Free Energy 0.276886 Eh
Sum of electronic and zero-point Energies -993.129883 Eh
Sum of electronic and thermal Energies -993.109957 Eh
Sum of electronic and thermal Enthalpies -993.109012 Eh
Sum of electronic and thermal Free Energies -993.179991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3637 0.1912 1.0508 1.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5194 -119.2308 -125.4308 3.3638 -7.9519 0.8221

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