GENERAL INFO

Title: 000089283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1
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: -796.242453699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 -0.0834 -1.2278 1.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3742 -118.1470 -120.7848 -6.8370 -4.6496 -2.7967

JOB |

Energies

Energy Value Units
SCF Done: -796.242421566 Eh
Zero-point correction 0.453591 Eh
Thermal correction to Energy 0.477101 Eh
Thermal correction to Enthalpy 0.478045 Eh
Thermal correction to Gibbs Free Energy 0.393798 Eh
Sum of electronic and zero-point Energies -795.788830 Eh
Sum of electronic and thermal Energies -795.765321 Eh
Sum of electronic and thermal Enthalpies -795.764377 Eh
Sum of electronic and thermal Free Energies -795.848624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 -0.1901 -1.2143 1.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0506 -118.1805 -120.0871 -6.9829 -4.4681 -2.6524

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