GENERAL INFO

Title: 000201301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.977612952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5489 -0.3125 2.0852 2.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0306 -115.9495 -120.7660 0.0026 -3.6025 9.6414

JOB |

Energies

Energy Value Units
SCF Done: -829.977496323 Eh
Zero-point correction 0.399654 Eh
Thermal correction to Energy 0.421335 Eh
Thermal correction to Enthalpy 0.422279 Eh
Thermal correction to Gibbs Free Energy 0.347379 Eh
Sum of electronic and zero-point Energies -829.577842 Eh
Sum of electronic and thermal Energies -829.556161 Eh
Sum of electronic and thermal Enthalpies -829.555217 Eh
Sum of electronic and thermal Free Energies -829.630117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 1.4597 -1.3560 2.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9962 -112.1606 -125.4937 2.2471 -0.7539 6.9441

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