GENERAL INFO

Title: 000055342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37212
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: -945.309275465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 0.2977 1.2444 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6537 -132.0052 -128.2645 4.5688 1.3822 -0.5675

JOB |

Energies

Energy Value Units
SCF Done: -945.309187176 Eh
Zero-point correction 0.438528 Eh
Thermal correction to Energy 0.462329 Eh
Thermal correction to Enthalpy 0.463274 Eh
Thermal correction to Gibbs Free Energy 0.383827 Eh
Sum of electronic and zero-point Energies -944.870659 Eh
Sum of electronic and thermal Energies -944.846858 Eh
Sum of electronic and thermal Enthalpies -944.845914 Eh
Sum of electronic and thermal Free Energies -944.925361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -0.1775 1.2884 1.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8168 -133.1965 -128.8302 2.1853 -1.6154 1.5510

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