GENERAL INFO

Title: 000201736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -770.660759860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4905 1.6190 -1.8387 2.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2249 -107.2393 -109.2168 2.0781 -4.3492 3.5520

JOB |

Energies

Energy Value Units
SCF Done: -770.660744943 Eh
Zero-point correction 0.374437 Eh
Thermal correction to Energy 0.392966 Eh
Thermal correction to Enthalpy 0.393910 Eh
Thermal correction to Gibbs Free Energy 0.326380 Eh
Sum of electronic and zero-point Energies -770.286308 Eh
Sum of electronic and thermal Energies -770.267779 Eh
Sum of electronic and thermal Enthalpies -770.266835 Eh
Sum of electronic and thermal Free Energies -770.334365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4016 1.6836 -1.8506 2.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0308 -107.1858 -109.1223 1.0662 -4.0433 3.3850

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