GENERAL INFO

Title: 000041245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1000.62735303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4100 3.5925 -1.1147 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7692 -144.5057 -132.3350 -1.6588 -6.9985 -8.8545

JOB |

Energies

Energy Value Units
SCF Done: -1000.62741798 Eh
Zero-point correction 0.457898 Eh
Thermal correction to Energy 0.482809 Eh
Thermal correction to Enthalpy 0.483753 Eh
Thermal correction to Gibbs Free Energy 0.402454 Eh
Sum of electronic and zero-point Energies -1000.169520 Eh
Sum of electronic and thermal Energies -1000.144609 Eh
Sum of electronic and thermal Enthalpies -1000.143665 Eh
Sum of electronic and thermal Free Energies -1000.224964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8368 -3.4385 0.3074 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8340 -139.2245 -140.1979 0.6249 7.8345 10.0061

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