GENERAL INFO

Title: 000155590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95960
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: -770.631838488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 2.4844 0.5821 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6991 -109.7949 -117.9122 -3.5633 -1.0803 -2.5346

JOB |

Energies

Energy Value Units
SCF Done: -770.631839676 Eh
Zero-point correction 0.378951 Eh
Thermal correction to Energy 0.395100 Eh
Thermal correction to Enthalpy 0.396044 Eh
Thermal correction to Gibbs Free Energy 0.334465 Eh
Sum of electronic and zero-point Energies -770.252889 Eh
Sum of electronic and thermal Energies -770.236740 Eh
Sum of electronic and thermal Enthalpies -770.235796 Eh
Sum of electronic and thermal Free Energies -770.297374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0332 -2.5273 0.5661 3.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9888 -110.1960 -117.8923 -3.9529 1.1138 2.6042

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