GENERAL INFO

Title: 000134585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -693.370989932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 -0.7187 -3.4858 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1901 -100.0355 -102.8249 -7.3593 4.5893 4.9068

JOB |

Energies

Energy Value Units
SCF Done: -693.371120008 Eh
Zero-point correction 0.338060 Eh
Thermal correction to Energy 0.356087 Eh
Thermal correction to Enthalpy 0.357031 Eh
Thermal correction to Gibbs Free Energy 0.287967 Eh
Sum of electronic and zero-point Energies -693.033060 Eh
Sum of electronic and thermal Energies -693.015033 Eh
Sum of electronic and thermal Enthalpies -693.014089 Eh
Sum of electronic and thermal Free Energies -693.083153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 0.0346 -3.5388 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8472 -101.8335 -100.6513 -8.2563 -3.8364 -4.7860

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