GENERAL INFO

Title: 000056209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36657
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: -921.911950856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1116 -0.5860 0.2262 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5225 -127.5707 -139.6932 2.2868 -3.5836 2.9840

JOB |

Energies

Energy Value Units
SCF Done: -921.911902004 Eh
Zero-point correction 0.388463 Eh
Thermal correction to Energy 0.409622 Eh
Thermal correction to Enthalpy 0.410567 Eh
Thermal correction to Gibbs Free Energy 0.336972 Eh
Sum of electronic and zero-point Energies -921.523439 Eh
Sum of electronic and thermal Energies -921.502280 Eh
Sum of electronic and thermal Enthalpies -921.501335 Eh
Sum of electronic and thermal Free Energies -921.574930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1499 0.4163 0.2422 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6693 -129.0393 -138.2331 1.8371 3.8131 -4.8033

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