GENERAL INFO

Title: 000208367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -911.272885923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7086 -0.0812 -2.1262 10.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5361 -110.1340 -119.6811 6.2470 17.8115 -2.6006

JOB |

Energies

Energy Value Units
SCF Done: -911.272689249 Eh
Zero-point correction 0.517029 Eh
Thermal correction to Energy 0.540655 Eh
Thermal correction to Enthalpy 0.541599 Eh
Thermal correction to Gibbs Free Energy 0.465072 Eh
Sum of electronic and zero-point Energies -910.755661 Eh
Sum of electronic and thermal Energies -910.732034 Eh
Sum of electronic and thermal Enthalpies -910.731090 Eh
Sum of electronic and thermal Free Energies -910.807618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2369 -2.8754 -1.5145 10.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4657 -108.8690 -124.8209 10.7699 -2.7216 5.2948

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