GENERAL INFO

Title: 000213571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31N5
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: -977.000502532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 2.8994 0.2326 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6154 -138.2944 -141.6339 -0.0770 -0.0044 -2.4518

JOB |

Energies

Energy Value Units
SCF Done: -977.000491480 Eh
Zero-point correction 0.476765 Eh
Thermal correction to Energy 0.498765 Eh
Thermal correction to Enthalpy 0.499710 Eh
Thermal correction to Gibbs Free Energy 0.425174 Eh
Sum of electronic and zero-point Energies -976.523727 Eh
Sum of electronic and thermal Energies -976.501726 Eh
Sum of electronic and thermal Enthalpies -976.500782 Eh
Sum of electronic and thermal Free Energies -976.575318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -2.8949 0.2839 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6153 -138.3818 -141.7473 0.0079 -0.0044 2.5403

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