GENERAL INFO

Title: 000049789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33154
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: -793.858176911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9296 0.6025 -0.1481 1.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0860 -119.2246 -118.7576 3.3335 -3.9517 2.5086

JOB |

Energies

Energy Value Units
SCF Done: -793.858038564 Eh
Zero-point correction 0.411174 Eh
Thermal correction to Energy 0.430919 Eh
Thermal correction to Enthalpy 0.431863 Eh
Thermal correction to Gibbs Free Energy 0.363146 Eh
Sum of electronic and zero-point Energies -793.446864 Eh
Sum of electronic and thermal Energies -793.427120 Eh
Sum of electronic and thermal Enthalpies -793.426176 Eh
Sum of electronic and thermal Free Energies -793.494892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8151 0.7180 0.2661 1.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2870 -122.8753 -116.4140 4.5324 -1.2280 0.6558

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