GENERAL INFO

Title: 000199106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 N 1 O 3
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: -987.201325900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -0.0965 -0.0049 0.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6500 -138.2349 -139.3424 5.4133 1.7924 -3.1299

JOB |

Energies

Energy Value Units
SCF Done: -987.201348671 Eh
Zero-point correction 0.524994 Eh
Thermal correction to Energy 0.554040 Eh
Thermal correction to Enthalpy 0.554984 Eh
Thermal correction to Gibbs Free Energy 0.461392 Eh
Sum of electronic and zero-point Energies -986.676354 Eh
Sum of electronic and thermal Energies -986.647309 Eh
Sum of electronic and thermal Enthalpies -986.646365 Eh
Sum of electronic and thermal Free Energies -986.739956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8349 0.1784 -0.0045 0.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9038 -137.3091 -139.1902 5.5758 -2.0121 2.9549

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