GENERAL INFO

Title: 000273919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N
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: -795.012250189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6051 0.3119 -0.4226 0.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8580 -128.0265 -117.7810 -0.6333 -0.1283 -0.6523

JOB |

Energies

Energy Value Units
SCF Done: -795.012182974 Eh
Zero-point correction 0.434782 Eh
Thermal correction to Energy 0.455426 Eh
Thermal correction to Enthalpy 0.456370 Eh
Thermal correction to Gibbs Free Energy 0.383852 Eh
Sum of electronic and zero-point Energies -794.577401 Eh
Sum of electronic and thermal Energies -794.556757 Eh
Sum of electronic and thermal Enthalpies -794.555813 Eh
Sum of electronic and thermal Free Energies -794.628331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6147 -0.4299 -0.2811 0.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0410 -126.3385 -119.4744 -0.4100 0.3239 3.8591

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