GENERAL INFO

Title: 000215134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2
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: -732.566356795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 -0.4869 -0.2294 0.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0600 -107.5573 -106.9425 3.7825 0.6851 -0.5028

JOB |

Energies

Energy Value Units
SCF Done: -732.566331809 Eh
Zero-point correction 0.370481 Eh
Thermal correction to Energy 0.386713 Eh
Thermal correction to Enthalpy 0.387658 Eh
Thermal correction to Gibbs Free Energy 0.327534 Eh
Sum of electronic and zero-point Energies -732.195851 Eh
Sum of electronic and thermal Energies -732.179618 Eh
Sum of electronic and thermal Enthalpies -732.178674 Eh
Sum of electronic and thermal Free Energies -732.238798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 0.4742 0.2204 0.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0195 -107.6755 -107.0358 -3.6442 -0.7385 -0.7024

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