GENERAL INFO

Title: 000015791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -723.727656107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 -0.6565 -1.0272 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0414 -120.5171 -116.4153 -8.1652 -11.5020 -1.9989

JOB |

Energies

Energy Value Units
SCF Done: -723.727646120 Eh
Zero-point correction 0.509608 Eh
Thermal correction to Energy 0.534755 Eh
Thermal correction to Enthalpy 0.535699 Eh
Thermal correction to Gibbs Free Energy 0.450638 Eh
Sum of electronic and zero-point Energies -723.218038 Eh
Sum of electronic and thermal Energies -723.192891 Eh
Sum of electronic and thermal Enthalpies -723.191947 Eh
Sum of electronic and thermal Free Energies -723.277008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 0.6238 1.0469 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0035 -120.3941 -116.6071 7.7929 11.7454 -2.1492

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