GENERAL INFO

Title: 000064230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 2 O 1
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: -887.855341862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2975 -2.6013 3.7794 15.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7334 -115.1342 -114.6737 4.5090 -4.1373 -4.4130

JOB |

Energies

Energy Value Units
SCF Done: -887.855086197 Eh
Zero-point correction 0.470171 Eh
Thermal correction to Energy 0.488734 Eh
Thermal correction to Enthalpy 0.489678 Eh
Thermal correction to Gibbs Free Energy 0.423246 Eh
Sum of electronic and zero-point Energies -887.384915 Eh
Sum of electronic and thermal Energies -887.366352 Eh
Sum of electronic and thermal Enthalpies -887.365408 Eh
Sum of electronic and thermal Free Energies -887.431840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7750 -3.9963 0.8446 14.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0280 -111.1751 -119.3084 3.0770 -1.5424 0.3474

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