GENERAL INFO

Title: 000051838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -907.285221108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1320 -1.4687 0.2598 1.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0189 -127.7123 -119.5190 1.0834 3.7472 3.1683

JOB |

Energies

Energy Value Units
SCF Done: -907.285245228 Eh
Zero-point correction 0.433873 Eh
Thermal correction to Energy 0.458529 Eh
Thermal correction to Enthalpy 0.459473 Eh
Thermal correction to Gibbs Free Energy 0.374895 Eh
Sum of electronic and zero-point Energies -906.851372 Eh
Sum of electronic and thermal Energies -906.826716 Eh
Sum of electronic and thermal Enthalpies -906.825772 Eh
Sum of electronic and thermal Free Energies -906.910350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 1.2818 -0.6366 1.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4422 -124.9997 -120.6806 -0.8228 -2.3143 5.2393

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