GENERAL INFO

Title: 000091884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 2
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: -945.361443683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 1.2610 -1.7678 2.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1237 -132.5633 -133.4415 7.5394 -9.0909 -3.6173

JOB |

Energies

Energy Value Units
SCF Done: -945.361389174 Eh
Zero-point correction 0.442924 Eh
Thermal correction to Energy 0.466208 Eh
Thermal correction to Enthalpy 0.467152 Eh
Thermal correction to Gibbs Free Energy 0.390648 Eh
Sum of electronic and zero-point Energies -944.918465 Eh
Sum of electronic and thermal Energies -944.895181 Eh
Sum of electronic and thermal Enthalpies -944.894237 Eh
Sum of electronic and thermal Free Energies -944.970741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3095 0.7723 2.0209 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4665 -134.7224 -131.9462 -4.6265 -10.4736 2.9113

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