GENERAL INFO

Title: 000284051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.780099741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6640 1.2709 -0.8071 1.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3159 -131.5969 -126.2015 -4.0171 1.5273 2.7168

JOB |

Energies

Energy Value Units
SCF Done: -995.780024705 Eh
Zero-point correction 0.368874 Eh
Thermal correction to Energy 0.390057 Eh
Thermal correction to Enthalpy 0.391001 Eh
Thermal correction to Gibbs Free Energy 0.318037 Eh
Sum of electronic and zero-point Energies -995.411150 Eh
Sum of electronic and thermal Energies -995.389968 Eh
Sum of electronic and thermal Enthalpies -995.389024 Eh
Sum of electronic and thermal Free Energies -995.461988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 1.5523 -0.4760 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7734 -134.0988 -125.2161 -1.6752 0.3767 1.1844

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