GENERAL INFO

Title: 000213566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N5
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: -898.498518365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.8443 0.6665 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6977 -128.2556 -127.9313 -0.0186 0.0023 -1.1571

JOB |

Energies

Energy Value Units
SCF Done: -898.498549201 Eh
Zero-point correction 0.420411 Eh
Thermal correction to Energy 0.439913 Eh
Thermal correction to Enthalpy 0.440857 Eh
Thermal correction to Gibbs Free Energy 0.371184 Eh
Sum of electronic and zero-point Energies -898.078138 Eh
Sum of electronic and thermal Energies -898.058637 Eh
Sum of electronic and thermal Enthalpies -898.057692 Eh
Sum of electronic and thermal Free Energies -898.127365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -2.8581 -0.6046 2.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6971 -128.7162 -127.9458 0.0232 0.0039 1.1941

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