GENERAL INFO

Title: 000200102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120364
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: -945.341609015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 0.9145 -1.9247 2.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2537 -131.3459 -132.8808 2.3554 0.8276 5.7244

JOB |

Energies

Energy Value Units
SCF Done: -945.341463571 Eh
Zero-point correction 0.442073 Eh
Thermal correction to Energy 0.464948 Eh
Thermal correction to Enthalpy 0.465892 Eh
Thermal correction to Gibbs Free Energy 0.385966 Eh
Sum of electronic and zero-point Energies -944.899391 Eh
Sum of electronic and thermal Energies -944.876515 Eh
Sum of electronic and thermal Enthalpies -944.875571 Eh
Sum of electronic and thermal Free Energies -944.955497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5124 0.5011 2.0552 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3810 -129.0581 -134.8086 -2.2691 0.5623 -4.9143

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