GENERAL INFO

Title: 000184794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.80212189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1434 -2.8257 -1.3078 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5546 -162.4613 -140.7951 18.9167 2.2803 -9.5394

JOB |

Energies

Energy Value Units
SCF Done: -1075.80213250 Eh
Zero-point correction 0.461717 Eh
Thermal correction to Energy 0.488164 Eh
Thermal correction to Enthalpy 0.489108 Eh
Thermal correction to Gibbs Free Energy 0.403203 Eh
Sum of electronic and zero-point Energies -1075.340416 Eh
Sum of electronic and thermal Energies -1075.313969 Eh
Sum of electronic and thermal Enthalpies -1075.313025 Eh
Sum of electronic and thermal Free Energies -1075.398929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0594 2.8956 1.2229 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3602 -161.2780 -140.3680 -20.8019 -2.1676 -8.9801

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