GENERAL INFO

Title: 000045639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -656.452042170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1506 -1.6776 0.7455 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3782 -92.1742 -104.1881 -2.0634 -0.0867 -1.8425

JOB |

Energies

Energy Value Units
SCF Done: -656.452053613 Eh
Zero-point correction 0.353923 Eh
Thermal correction to Energy 0.372061 Eh
Thermal correction to Enthalpy 0.373005 Eh
Thermal correction to Gibbs Free Energy 0.306146 Eh
Sum of electronic and zero-point Energies -656.098131 Eh
Sum of electronic and thermal Energies -656.079993 Eh
Sum of electronic and thermal Enthalpies -656.079048 Eh
Sum of electronic and thermal Free Energies -656.145908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1193 1.6371 0.9066 2.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0962 -92.5880 -104.0751 -2.5341 -0.1518 2.2807

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