GENERAL INFO

Title: 000272132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.076526887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 2.8287 -2.9101 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1728 -137.0437 -137.3430 25.9286 -8.1600 2.1525

JOB |

Energies

Energy Value Units
SCF Done: -997.076490706 Eh
Zero-point correction 0.394061 Eh
Thermal correction to Energy 0.414634 Eh
Thermal correction to Enthalpy 0.415578 Eh
Thermal correction to Gibbs Free Energy 0.343475 Eh
Sum of electronic and zero-point Energies -996.682430 Eh
Sum of electronic and thermal Energies -996.661857 Eh
Sum of electronic and thermal Enthalpies -996.660913 Eh
Sum of electronic and thermal Free Energies -996.733016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 -3.0271 2.7084 4.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2365 -137.0704 -137.4481 -25.5452 6.2390 2.8458

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