GENERAL INFO

Title: 000040439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -793.864730613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 0.6927 -0.5821 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3506 -128.6065 -119.0226 -0.9524 0.8634 5.6551

JOB |

Energies

Energy Value Units
SCF Done: -793.864666133 Eh
Zero-point correction 0.417415 Eh
Thermal correction to Energy 0.435173 Eh
Thermal correction to Enthalpy 0.436118 Eh
Thermal correction to Gibbs Free Energy 0.371369 Eh
Sum of electronic and zero-point Energies -793.447251 Eh
Sum of electronic and thermal Energies -793.429493 Eh
Sum of electronic and thermal Enthalpies -793.428549 Eh
Sum of electronic and thermal Free Energies -793.493297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1127 -0.6739 0.5914 0.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1376 -127.5283 -119.2026 3.2468 -1.9288 5.4791

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