GENERAL INFO

Title: 000160545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102048
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: -921.875381444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3718 -0.6560 1.9433 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6623 -124.7523 -138.4444 -3.6282 3.3270 1.0365

JOB |

Energies

Energy Value Units
SCF Done: -921.875433467 Eh
Zero-point correction 0.388955 Eh
Thermal correction to Energy 0.409364 Eh
Thermal correction to Enthalpy 0.410308 Eh
Thermal correction to Gibbs Free Energy 0.339185 Eh
Sum of electronic and zero-point Energies -921.486478 Eh
Sum of electronic and thermal Energies -921.466069 Eh
Sum of electronic and thermal Enthalpies -921.465125 Eh
Sum of electronic and thermal Free Energies -921.536249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3191 0.6354 -1.9864 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0448 -125.0694 -137.8078 3.2424 -3.9924 1.2271

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