GENERAL INFO

Title: 000155995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.410245209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1398 3.1202 -1.1467 24.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
28.0873 -122.5122 -122.2312 23.2398 -4.6462 -0.7617

JOB |

Energies

Energy Value Units
SCF Done: -912.410246506 Eh
Zero-point correction 0.538967 Eh
Thermal correction to Energy 0.565355 Eh
Thermal correction to Enthalpy 0.566299 Eh
Thermal correction to Gibbs Free Energy 0.478191 Eh
Sum of electronic and zero-point Energies -911.871280 Eh
Sum of electronic and thermal Energies -911.844891 Eh
Sum of electronic and thermal Enthalpies -911.843947 Eh
Sum of electronic and thermal Free Energies -911.932056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.4733 3.0159 -1.0308 24.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
31.4876 -122.6811 -122.2737 22.8595 -4.0638 -0.6170

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