GENERAL INFO

Title: 000249114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153578
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: -997.057049390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4807 -4.3755 6.0482 9.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4199 -143.0913 -147.5299 -7.4639 8.1299 5.1773

JOB |

Energies

Energy Value Units
SCF Done: -997.056990308 Eh
Zero-point correction 0.393734 Eh
Thermal correction to Energy 0.415797 Eh
Thermal correction to Enthalpy 0.416741 Eh
Thermal correction to Gibbs Free Energy 0.340702 Eh
Sum of electronic and zero-point Energies -996.663257 Eh
Sum of electronic and thermal Energies -996.641193 Eh
Sum of electronic and thermal Enthalpies -996.640249 Eh
Sum of electronic and thermal Free Energies -996.716288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5971 -7.3748 0.1991 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5807 -148.3667 -139.7572 10.6078 -0.0559 0.5720

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