GENERAL INFO

Title: 000046289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1
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: -718.946813720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3674 0.2438 0.7429 0.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8459 -114.0859 -109.8500 -2.2736 0.3570 -1.8104

JOB |

Energies

Energy Value Units
SCF Done: -718.946766748 Eh
Zero-point correction 0.420586 Eh
Thermal correction to Energy 0.442155 Eh
Thermal correction to Enthalpy 0.443099 Eh
Thermal correction to Gibbs Free Energy 0.366584 Eh
Sum of electronic and zero-point Energies -718.526181 Eh
Sum of electronic and thermal Energies -718.504612 Eh
Sum of electronic and thermal Enthalpies -718.503667 Eh
Sum of electronic and thermal Free Energies -718.580182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 0.2769 0.7394 0.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9385 -110.6389 -113.4586 -1.8882 1.2098 2.4751

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