GENERAL INFO

Title: 000080216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 5
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: -900.884422805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4142 0.0283 -1.0847 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9643 -116.9279 -132.3946 -0.9210 -9.8377 -1.7937

JOB |

Energies

Energy Value Units
SCF Done: -900.884269457 Eh
Zero-point correction 0.458863 Eh
Thermal correction to Energy 0.482336 Eh
Thermal correction to Enthalpy 0.483280 Eh
Thermal correction to Gibbs Free Energy 0.402778 Eh
Sum of electronic and zero-point Energies -900.425406 Eh
Sum of electronic and thermal Energies -900.401933 Eh
Sum of electronic and thermal Enthalpies -900.400989 Eh
Sum of electronic and thermal Free Energies -900.481491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 0.2795 -1.0482 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1105 -116.9673 -132.3688 1.4667 -10.0935 1.9368

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