GENERAL INFO

Title: 000068863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 2
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: -945.327785538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7651 0.2582 -1.7087 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9861 -128.7031 -144.2614 -0.8176 -2.7588 -2.4552

JOB |

Energies

Energy Value Units
SCF Done: -945.327636452 Eh
Zero-point correction 0.444393 Eh
Thermal correction to Energy 0.466596 Eh
Thermal correction to Enthalpy 0.467540 Eh
Thermal correction to Gibbs Free Energy 0.390661 Eh
Sum of electronic and zero-point Energies -944.883243 Eh
Sum of electronic and thermal Energies -944.861041 Eh
Sum of electronic and thermal Enthalpies -944.860097 Eh
Sum of electronic and thermal Free Energies -944.936975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0013 0.0764 -1.6013 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9760 -129.5992 -143.5946 -1.4331 -0.5270 4.6267

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