GENERAL INFO

Title: 000001104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -912.039745568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 3.3134 0.6964 3.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7832 -140.0879 -132.3643 -13.5029 1.6509 -0.8436

JOB |

Energies

Energy Value Units
SCF Done: -912.039735345 Eh
Zero-point correction 0.522311 Eh
Thermal correction to Energy 0.550172 Eh
Thermal correction to Enthalpy 0.551117 Eh
Thermal correction to Gibbs Free Energy 0.459866 Eh
Sum of electronic and zero-point Energies -911.517424 Eh
Sum of electronic and thermal Energies -911.489563 Eh
Sum of electronic and thermal Enthalpies -911.488619 Eh
Sum of electronic and thermal Free Energies -911.579870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 -3.3016 -0.7329 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3141 -139.3258 -132.3960 13.8243 -1.4352 -0.9699

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