GENERAL INFO

Title: 000052887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -776.622160358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -2.9657 -1.0548 3.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1413 -122.2216 -123.6615 -8.2300 -4.7030 -2.3783

JOB |

Energies

Energy Value Units
SCF Done: -776.622118974 Eh
Zero-point correction 0.479749 Eh
Thermal correction to Energy 0.504155 Eh
Thermal correction to Enthalpy 0.505099 Eh
Thermal correction to Gibbs Free Energy 0.423202 Eh
Sum of electronic and zero-point Energies -776.142369 Eh
Sum of electronic and thermal Energies -776.117964 Eh
Sum of electronic and thermal Enthalpies -776.117020 Eh
Sum of electronic and thermal Free Energies -776.198917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1452 3.0208 0.8783 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4388 -122.3639 -123.3764 8.7911 4.3289 -2.4122

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