GENERAL INFO

Title: 000054290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.886286797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2978 -2.0578 -0.9963 3.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4358 -124.9160 -132.3152 -6.7126 -3.9836 -2.9364

JOB |

Energies

Energy Value Units
SCF Done: -921.886114956 Eh
Zero-point correction 0.391634 Eh
Thermal correction to Energy 0.409981 Eh
Thermal correction to Enthalpy 0.410925 Eh
Thermal correction to Gibbs Free Energy 0.345793 Eh
Sum of electronic and zero-point Energies -921.494481 Eh
Sum of electronic and thermal Energies -921.476134 Eh
Sum of electronic and thermal Enthalpies -921.475190 Eh
Sum of electronic and thermal Free Energies -921.540322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4094 -0.8274 -2.0043 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1073 -124.8785 -131.6289 -2.1681 -7.5786 3.5886

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