GENERAL INFO

Title: 000143940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2
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: -734.932078300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4387 -113.6731 -109.0356 0.5741 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -734.932087185 Eh
Zero-point correction 0.419148 Eh
Thermal correction to Energy 0.434108 Eh
Thermal correction to Enthalpy 0.435053 Eh
Thermal correction to Gibbs Free Energy 0.379032 Eh
Sum of electronic and zero-point Energies -734.512939 Eh
Sum of electronic and thermal Energies -734.497979 Eh
Sum of electronic and thermal Enthalpies -734.497035 Eh
Sum of electronic and thermal Free Energies -734.553056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4142 -113.6968 -109.0361 0.4516 0.0000 0.0001

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