GENERAL INFO

Title: 000249850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2
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: -773.014022151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9442 1.7840 -1.4139 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7812 -114.0145 -119.0305 -4.2088 9.5410 1.9225

JOB |

Energies

Energy Value Units
SCF Done: -773.014010396 Eh
Zero-point correction 0.413916 Eh
Thermal correction to Energy 0.435002 Eh
Thermal correction to Enthalpy 0.435946 Eh
Thermal correction to Gibbs Free Energy 0.360457 Eh
Sum of electronic and zero-point Energies -772.600094 Eh
Sum of electronic and thermal Energies -772.579009 Eh
Sum of electronic and thermal Enthalpies -772.578064 Eh
Sum of electronic and thermal Free Energies -772.653553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0996 -2.4416 -1.3386 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7643 -110.3620 -118.7438 -5.2639 -9.5586 1.5467

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