GENERAL INFO

Title: 000058302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35447
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: -693.326281308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 -2.5852 -0.8026 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8451 -94.0187 -100.6556 2.2425 -0.7479 -1.9233

JOB |

Energies

Energy Value Units
SCF Done: -693.326209107 Eh
Zero-point correction 0.338231 Eh
Thermal correction to Energy 0.355545 Eh
Thermal correction to Enthalpy 0.356489 Eh
Thermal correction to Gibbs Free Energy 0.291814 Eh
Sum of electronic and zero-point Energies -692.987979 Eh
Sum of electronic and thermal Energies -692.970664 Eh
Sum of electronic and thermal Enthalpies -692.969720 Eh
Sum of electronic and thermal Free Energies -693.034395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2916 2.5265 -0.9282 2.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8353 -94.9347 -101.0297 3.1191 0.9629 1.4274

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