GENERAL INFO

Title: 000018423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.288894595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7988 9.1041 -2.7619 11.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2586 -93.7174 -115.7849 -25.2318 -5.6454 -11.8510

JOB |

Energies

Energy Value Units
SCF Done: -922.288837252 Eh
Zero-point correction 0.402679 Eh
Thermal correction to Energy 0.423102 Eh
Thermal correction to Enthalpy 0.424046 Eh
Thermal correction to Gibbs Free Energy 0.351415 Eh
Sum of electronic and zero-point Energies -921.886158 Eh
Sum of electronic and thermal Energies -921.865735 Eh
Sum of electronic and thermal Enthalpies -921.864791 Eh
Sum of electronic and thermal Free Energies -921.937422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8106 -8.5016 -1.7737 11.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2280 -95.4927 -120.1452 -20.0683 5.6787 9.8785

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