GENERAL INFO

Title: 000202014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121453
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.932815314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0189 2.0514 0.0783 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4350 -65.5196 -85.5489 2.7828 -4.1584 2.5335

JOB |

Energies

Energy Value Units
SCF Done: -655.932694503 Eh
Zero-point correction 0.362335 Eh
Thermal correction to Energy 0.377412 Eh
Thermal correction to Enthalpy 0.378356 Eh
Thermal correction to Gibbs Free Energy 0.320557 Eh
Sum of electronic and zero-point Energies -655.570359 Eh
Sum of electronic and thermal Energies -655.555283 Eh
Sum of electronic and thermal Enthalpies -655.554339 Eh
Sum of electronic and thermal Free Energies -655.612137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5713 1.4597 0.1548 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7627 -65.4734 -85.9158 -0.1052 -3.5322 -0.7493

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