GENERAL INFO

Title: 000079842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -679.681831927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 0.1809 0.8976 0.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4832 -103.1121 -109.1388 -0.6577 -1.2905 2.8037

JOB |

Energies

Energy Value Units
SCF Done: -679.681765091 Eh
Zero-point correction 0.393071 Eh
Thermal correction to Energy 0.411860 Eh
Thermal correction to Enthalpy 0.412804 Eh
Thermal correction to Gibbs Free Energy 0.342873 Eh
Sum of electronic and zero-point Energies -679.288694 Eh
Sum of electronic and thermal Energies -679.269905 Eh
Sum of electronic and thermal Enthalpies -679.268961 Eh
Sum of electronic and thermal Free Energies -679.338892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -0.1353 0.9067 0.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6509 -103.4434 -108.7525 -0.4766 0.8602 -3.2814

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