GENERAL INFO

Title: 000212053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29N3
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: -790.245095687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6974 0.1847 -1.3947 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5377 -111.6028 -120.3743 2.0613 -1.1233 0.6495

JOB |

Energies

Energy Value Units
SCF Done: -790.245097811 Eh
Zero-point correction 0.424820 Eh
Thermal correction to Energy 0.447616 Eh
Thermal correction to Enthalpy 0.448560 Eh
Thermal correction to Gibbs Free Energy 0.369389 Eh
Sum of electronic and zero-point Energies -789.820277 Eh
Sum of electronic and thermal Energies -789.797482 Eh
Sum of electronic and thermal Enthalpies -789.796538 Eh
Sum of electronic and thermal Free Energies -789.875708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 0.2241 1.3656 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8585 -111.4738 -120.4022 -2.0784 -0.9563 -0.5480

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