GENERAL INFO

Title: 000028276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -961.403336382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3152 1.4257 1.7699 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2664 -132.2135 -132.6062 1.0303 -7.1260 0.9530

JOB |

Energies

Energy Value Units
SCF Done: -961.403294932 Eh
Zero-point correction 0.432017 Eh
Thermal correction to Energy 0.454974 Eh
Thermal correction to Enthalpy 0.455918 Eh
Thermal correction to Gibbs Free Energy 0.377495 Eh
Sum of electronic and zero-point Energies -960.971278 Eh
Sum of electronic and thermal Energies -960.948321 Eh
Sum of electronic and thermal Enthalpies -960.947376 Eh
Sum of electronic and thermal Free Energies -961.025800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 0.7651 2.0514 2.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4641 -133.2539 -132.1179 0.9224 -7.0211 1.8305

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