GENERAL INFO

Title: 000046147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31516
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: -1075.80072977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 0.3908 0.9874 1.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9015 -132.7358 -147.5494 -7.0727 -3.9071 1.6059

JOB |

Energies

Energy Value Units
SCF Done: -1075.80074205 Eh
Zero-point correction 0.463243 Eh
Thermal correction to Energy 0.489064 Eh
Thermal correction to Enthalpy 0.490008 Eh
Thermal correction to Gibbs Free Energy 0.404010 Eh
Sum of electronic and zero-point Energies -1075.337499 Eh
Sum of electronic and thermal Energies -1075.311678 Eh
Sum of electronic and thermal Enthalpies -1075.310734 Eh
Sum of electronic and thermal Free Energies -1075.396732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3415 1.0062 1.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4431 -133.2261 -147.3190 -6.8166 -3.8851 2.1532

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