GENERAL INFO

Title: 000212058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4
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: -845.499884016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5405 -1.8914 0.6363 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1187 -118.0238 -128.1010 -2.3159 -1.3380 -1.2275

JOB |

Energies

Energy Value Units
SCF Done: -845.499849350 Eh
Zero-point correction 0.441739 Eh
Thermal correction to Energy 0.465165 Eh
Thermal correction to Enthalpy 0.466109 Eh
Thermal correction to Gibbs Free Energy 0.384644 Eh
Sum of electronic and zero-point Energies -845.058110 Eh
Sum of electronic and thermal Energies -845.034684 Eh
Sum of electronic and thermal Enthalpies -845.033740 Eh
Sum of electronic and thermal Free Energies -845.115205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4803 -2.0192 0.4569 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2466 -118.2437 -128.2431 -2.0712 -1.5125 -0.1598

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