GENERAL INFO

Title: 000221576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2
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: -771.800318367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0443 2.9470 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5411 -110.3592 -127.4050 -0.1298 -3.0800 -3.8520

JOB |

Energies

Energy Value Units
SCF Done: -771.800304163 Eh
Zero-point correction 0.390347 Eh
Thermal correction to Energy 0.411628 Eh
Thermal correction to Enthalpy 0.412572 Eh
Thermal correction to Gibbs Free Energy 0.339134 Eh
Sum of electronic and zero-point Energies -771.409957 Eh
Sum of electronic and thermal Energies -771.388676 Eh
Sum of electronic and thermal Enthalpies -771.387732 Eh
Sum of electronic and thermal Free Energies -771.461170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 0.0636 -2.9466 2.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5968 -110.6668 -127.5207 0.2511 -3.1469 4.7105

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