GENERAL INFO

Title: 000028944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 4 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: -1185.12988093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 -4.1771 0.4088 4.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3370 -167.8045 -157.1983 -22.1100 6.0171 2.8306

JOB |

Energies

Energy Value Units
SCF Done: -1185.12985673 Eh
Zero-point correction 0.469134 Eh
Thermal correction to Energy 0.498587 Eh
Thermal correction to Enthalpy 0.499531 Eh
Thermal correction to Gibbs Free Energy 0.402715 Eh
Sum of electronic and zero-point Energies -1184.660722 Eh
Sum of electronic and thermal Energies -1184.631270 Eh
Sum of electronic and thermal Enthalpies -1184.630326 Eh
Sum of electronic and thermal Free Energies -1184.727142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -4.1987 0.0100 4.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2745 -168.9854 -156.7972 -22.5186 4.0440 1.3194

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