GENERAL INFO

Title: 000214377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2
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: -770.635556500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7122 0.7832 -1.2766 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2772 -110.5191 -117.0955 -1.8273 -1.3263 -4.9773

JOB |

Energies

Energy Value Units
SCF Done: -770.635494021 Eh
Zero-point correction 0.370366 Eh
Thermal correction to Energy 0.390055 Eh
Thermal correction to Enthalpy 0.390999 Eh
Thermal correction to Gibbs Free Energy 0.321080 Eh
Sum of electronic and zero-point Energies -770.265128 Eh
Sum of electronic and thermal Energies -770.245440 Eh
Sum of electronic and thermal Enthalpies -770.244495 Eh
Sum of electronic and thermal Free Energies -770.314414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 0.8591 -1.2428 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1579 -109.9838 -117.4434 -2.2744 -1.3916 -4.6556

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