GENERAL INFO

Title: 000118258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 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: -910.882106743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7087 0.4938 2.8363 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9056 -121.3016 -132.0316 -3.9076 -14.5744 9.8884

JOB |

Energies

Energy Value Units
SCF Done: -910.882105702 Eh
Zero-point correction 0.500285 Eh
Thermal correction to Energy 0.527324 Eh
Thermal correction to Enthalpy 0.528268 Eh
Thermal correction to Gibbs Free Energy 0.439280 Eh
Sum of electronic and zero-point Energies -910.381821 Eh
Sum of electronic and thermal Energies -910.354782 Eh
Sum of electronic and thermal Enthalpies -910.353838 Eh
Sum of electronic and thermal Free Energies -910.442826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6817 0.6126 -2.8198 2.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4723 -120.6014 -133.3120 4.5558 -14.1736 -9.2278

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