GENERAL INFO

Title: 000203368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120804
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: -793.840712865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 -0.3584 0.1294 0.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8970 -121.8568 -118.4094 0.1311 1.5323 -4.8948

JOB |

Energies

Energy Value Units
SCF Done: -793.840718599 Eh
Zero-point correction 0.415352 Eh
Thermal correction to Energy 0.433974 Eh
Thermal correction to Enthalpy 0.434918 Eh
Thermal correction to Gibbs Free Energy 0.367414 Eh
Sum of electronic and zero-point Energies -793.425367 Eh
Sum of electronic and thermal Energies -793.406745 Eh
Sum of electronic and thermal Enthalpies -793.405800 Eh
Sum of electronic and thermal Free Energies -793.473305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 0.3496 -0.1446 0.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9928 -122.2108 -118.0221 -0.3183 -1.5671 -4.7232

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