GENERAL INFO

Title: 000041248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.566400638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 0.9608 0.2510 1.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6725 -104.2344 -111.4654 2.0126 -0.9594 0.7913

JOB |

Energies

Energy Value Units
SCF Done: -732.566372279 Eh
Zero-point correction 0.369858 Eh
Thermal correction to Energy 0.386891 Eh
Thermal correction to Enthalpy 0.387835 Eh
Thermal correction to Gibbs Free Energy 0.322985 Eh
Sum of electronic and zero-point Energies -732.196515 Eh
Sum of electronic and thermal Energies -732.179481 Eh
Sum of electronic and thermal Enthalpies -732.178537 Eh
Sum of electronic and thermal Free Energies -732.243388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3835 1.0089 0.2476 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8644 -104.5013 -111.4762 2.2646 -0.8535 0.8186

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