GENERAL INFO

Title: 000210729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126917
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: -771.811079334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 -0.3008 0.0010 0.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7108 -118.8274 -108.8059 1.3696 -0.0129 0.0804

JOB |

Energies

Energy Value Units
SCF Done: -771.811083280 Eh
Zero-point correction 0.398050 Eh
Thermal correction to Energy 0.415703 Eh
Thermal correction to Enthalpy 0.416647 Eh
Thermal correction to Gibbs Free Energy 0.352507 Eh
Sum of electronic and zero-point Energies -771.413033 Eh
Sum of electronic and thermal Energies -771.395380 Eh
Sum of electronic and thermal Enthalpies -771.394436 Eh
Sum of electronic and thermal Free Energies -771.458576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 0.3118 -0.0001 0.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8761 -118.7899 -108.8050 -1.4261 -0.0145 -0.0130

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